REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2zio_1_A DATA FIRST_RESID 188 DATA SEQUENCE PALTKSQTDR LEVLLNPKDE XXXXSGKPFR ELESELLSRR KKDLQQIYAE DATA SEQUENCE ERENYLGKLE REITRFFVDR GFLEIKSPIL IPLEYIERMG IDNXXXLSKQ DATA SEQUENCE IFRVDKNFCL RPMLAPNLYN YLRKLDRALP DPIKIFEIGP CYRKESDGXE DATA SEQUENCE HLEEFTMLNF CQMGSGCTRE NLESIITDFL NHLGIDFKIV GDXXXXYGDT DATA SEQUENCE LDVMHGDLEL SSAVVGPIPL DREWGIDKPW IGAGFGLERL LKVKHDFKNI DATA SEQUENCE KRAARSGSYY NGISTNL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 188 P HA 0.000 nan 4.420 nan 0.000 0.216 188 P C 0.000 177.317 177.300 0.028 0.000 1.155 188 P CA 0.000 63.115 63.100 0.025 0.000 0.800 188 P CB 0.000 31.710 31.700 0.017 0.000 0.726 189 A N 1.222 124.053 122.820 0.018 0.000 2.388 189 A HA 0.514 4.834 4.320 0.000 0.000 0.257 189 A C -0.152 177.438 177.584 0.011 0.000 1.095 189 A CA -0.010 52.037 52.037 0.016 0.000 0.791 189 A CB -0.270 18.735 19.000 0.009 0.000 1.029 189 A HN 0.187 nan 8.150 nan 0.000 0.489 190 L N 2.159 123.392 121.223 0.017 0.000 2.426 190 L HA 0.280 4.621 4.340 0.000 0.000 0.271 190 L C 1.556 178.403 176.870 -0.038 0.000 1.169 190 L CA 0.671 55.509 54.840 -0.003 0.000 0.836 190 L CB 0.586 42.665 42.059 0.033 0.000 1.112 190 L HN 0.903 nan 8.230 nan 0.000 0.465 191 T N -0.764 113.736 114.554 -0.091 0.000 2.788 191 T HA 0.180 4.531 4.350 0.000 0.000 0.287 191 T C 1.113 175.767 174.700 -0.076 0.000 1.007 191 T CA -0.554 61.495 62.100 -0.086 0.000 1.005 191 T CB 0.846 69.643 68.868 -0.118 0.000 1.012 191 T HN 0.467 nan 8.240 nan 0.000 0.530 192 K N 0.598 120.966 120.400 -0.054 0.000 2.097 192 K HA -0.023 4.297 4.320 0.000 0.000 0.206 192 K C 2.392 178.962 176.600 -0.049 0.000 1.049 192 K CA 1.559 57.824 56.287 -0.036 0.000 0.933 192 K CB -0.981 31.506 32.500 -0.022 0.000 0.717 192 K HN 0.576 nan 8.250 nan 0.000 0.442 193 S N 0.728 116.381 115.700 -0.079 0.000 2.368 193 S HA -0.127 4.343 4.470 0.000 0.000 0.224 193 S C 1.855 176.369 174.600 -0.142 0.000 1.029 193 S CA 1.231 59.375 58.200 -0.092 0.000 0.988 193 S CB -0.216 62.920 63.200 -0.106 0.000 0.838 193 S HN 0.429 nan 8.310 nan 0.000 0.462 194 Q N 0.252 119.895 119.800 -0.263 0.000 2.119 194 Q HA -0.060 4.280 4.340 0.000 0.000 0.201 194 Q C 2.249 178.215 176.000 -0.057 0.000 0.972 194 Q CA 1.407 56.944 55.803 -0.442 0.000 0.847 194 Q CB -0.370 27.895 28.738 -0.788 0.000 0.903 194 Q HN 0.411 nan 8.270 nan 0.000 0.433 195 T N 1.140 115.681 114.554 -0.022 0.000 2.746 195 T HA -0.136 4.214 4.350 0.000 0.000 0.267 195 T C 1.088 175.825 174.700 0.062 0.000 1.039 195 T CA 1.437 63.566 62.100 0.048 0.000 1.142 195 T CB -0.253 68.631 68.868 0.026 0.000 0.866 195 T HN 0.243 nan 8.240 nan 0.000 0.444 196 D N 0.702 121.124 120.400 0.035 0.000 2.123 196 D HA -0.087 4.553 4.640 0.000 0.000 0.196 196 D C 2.311 178.658 176.300 0.079 0.000 0.992 196 D CA 0.942 54.972 54.000 0.049 0.000 0.833 196 D CB -0.300 40.518 40.800 0.030 0.000 0.954 196 D HN 0.145 nan 8.370 nan 0.000 0.455 197 R N 1.076 121.632 120.500 0.094 0.000 2.083 197 R HA -0.067 4.273 4.340 0.000 0.000 0.237 197 R C 2.275 178.675 176.300 0.167 0.000 1.137 197 R CA 1.174 57.362 56.100 0.147 0.000 0.951 197 R CB -0.943 29.500 30.300 0.238 0.000 0.851 197 R HN 0.216 nan 8.270 nan 0.000 0.434 198 L N 0.414 121.760 121.223 0.205 0.000 2.141 198 L HA -0.102 4.238 4.340 0.000 0.000 0.209 198 L C 2.338 179.272 176.870 0.107 0.000 1.094 198 L CA 1.507 56.440 54.840 0.154 0.000 0.763 198 L CB -0.559 41.603 42.059 0.172 0.000 0.908 198 L HN 0.336 nan 8.230 nan 0.000 0.437 199 E N -0.077 120.183 120.200 0.101 0.000 2.077 199 E HA -0.177 4.174 4.350 0.000 0.000 0.193 199 E C 2.335 178.996 176.600 0.100 0.000 0.989 199 E CA 1.157 57.610 56.400 0.087 0.000 0.800 199 E CB -0.179 29.566 29.700 0.075 0.000 0.746 199 E HN 0.295 nan 8.360 nan 0.000 0.452 200 V N 1.683 121.666 119.914 0.115 0.000 2.392 200 V HA -0.236 3.885 4.120 0.000 0.000 0.249 200 V C 2.209 178.391 176.094 0.146 0.000 1.059 200 V CA 1.482 63.876 62.300 0.156 0.000 1.051 200 V CB -0.338 31.555 31.823 0.117 0.000 0.658 200 V HN 0.254 nan 8.190 nan 0.000 0.455 201 L N -0.958 120.323 121.223 0.097 0.000 2.558 201 L HA 0.159 4.500 4.340 0.000 0.000 0.225 201 L C 0.630 177.544 176.870 0.074 0.000 1.128 201 L CA -0.182 54.701 54.840 0.072 0.000 0.868 201 L CB 0.042 42.125 42.059 0.041 0.000 1.006 201 L HN 0.246 nan 8.230 nan 0.000 0.454 202 L N 0.695 121.968 121.223 0.084 0.000 2.349 202 L HA 0.250 4.590 4.340 0.000 0.000 0.275 202 L C -0.102 176.823 176.870 0.091 0.000 1.115 202 L CA 0.313 55.199 54.840 0.078 0.000 0.820 202 L CB 0.672 42.776 42.059 0.074 0.000 1.135 202 L HN -0.004 nan 8.230 nan 0.000 0.445 203 N N 4.690 123.445 118.700 0.092 0.000 2.417 203 N HA 0.440 5.180 4.740 0.000 0.000 0.300 203 N C -1.915 173.665 175.510 0.117 0.000 1.102 203 N CA -1.788 51.334 53.050 0.120 0.000 0.886 203 N CB 1.518 40.076 38.487 0.118 0.000 1.203 203 N HN 0.300 nan 8.380 nan 0.000 0.496 204 P HA -0.158 nan 4.420 nan 0.000 0.219 204 P C 0.118 177.465 177.300 0.079 0.000 1.144 204 P CA 1.540 64.709 63.100 0.116 0.000 0.806 204 P CB 0.321 32.099 31.700 0.130 0.000 0.771 205 K N -1.436 119.013 120.400 0.081 0.000 2.372 205 K HA 0.086 4.406 4.320 0.000 0.000 0.200 205 K C 0.049 176.680 176.600 0.052 0.000 1.022 205 K CA -0.093 56.230 56.287 0.059 0.000 1.125 205 K CB 0.173 32.708 32.500 0.059 0.000 0.855 205 K HN 0.219 nan 8.250 nan 0.000 0.524 206 D N 2.036 122.470 120.400 0.056 0.000 2.339 206 D HA 0.143 4.784 4.640 0.000 0.000 0.245 206 D C 0.210 176.533 176.300 0.039 0.000 1.115 206 D CA 0.509 54.537 54.000 0.046 0.000 0.917 206 D CB 1.183 42.012 40.800 0.048 0.000 1.192 206 D HN 0.075 nan 8.370 nan 0.000 0.428 213 G N 1.282 110.099 108.800 0.028 0.000 1.819 213 G HA2 -0.039 3.922 3.960 0.000 0.000 0.217 213 G HA3 -0.039 3.922 3.960 0.000 0.000 0.217 213 G C -0.934 173.984 174.900 0.030 0.000 1.982 213 G CA -0.158 44.957 45.100 0.025 0.000 1.468 213 G HN 1.181 nan 8.290 nan 0.000 0.474 214 K N 2.955 123.371 120.400 0.026 0.000 2.604 214 K HA 0.206 4.527 4.320 0.000 0.000 0.278 214 K C -2.139 174.486 176.600 0.041 0.000 0.975 214 K CA 0.420 56.722 56.287 0.025 0.000 1.066 214 K CB -0.068 32.440 32.500 0.014 0.000 0.840 214 K HN 0.452 nan 8.250 nan 0.000 0.491 215 P HA -0.089 nan 4.420 nan 0.000 0.272 215 P C 0.289 177.647 177.300 0.098 0.000 1.230 215 P CA -0.324 62.822 63.100 0.076 0.000 0.788 215 P CB 0.509 32.245 31.700 0.060 0.000 0.949 216 F N 2.701 122.655 119.950 0.007 0.000 2.063 216 F HA -0.300 4.227 4.527 -0.000 0.000 0.298 216 F C 2.238 178.042 175.800 0.006 0.000 1.109 216 F CA 1.684 59.688 58.000 0.007 0.000 1.212 216 F CB -0.163 38.840 39.000 0.006 0.000 0.973 216 F HN 0.113 nan 8.300 nan 0.000 0.480 217 R N 0.465 120.843 120.500 -0.203 0.000 2.117 217 R HA -0.202 4.138 4.340 0.000 0.000 0.243 217 R C 2.066 178.213 176.300 -0.256 0.000 1.143 217 R CA 1.654 57.567 56.100 -0.313 0.000 0.968 217 R CB -1.037 29.220 30.300 -0.073 0.000 0.863 217 R HN 0.400 nan 8.270 nan 0.000 0.444 218 E N 0.210 120.322 120.200 -0.145 0.000 2.076 218 E HA -0.046 4.305 4.350 0.000 0.000 0.190 218 E C 1.748 178.277 176.600 -0.118 0.000 0.979 218 E CA 0.561 56.900 56.400 -0.102 0.000 0.807 218 E CB -0.213 29.459 29.700 -0.047 0.000 0.761 218 E HN 0.006 nan 8.360 nan 0.000 0.454 219 L N 1.278 122.427 121.223 -0.124 0.000 2.083 219 L HA -0.098 4.243 4.340 0.000 0.000 0.209 219 L C 2.322 179.098 176.870 -0.157 0.000 1.083 219 L CA 1.879 56.661 54.840 -0.096 0.000 0.752 219 L CB -0.915 41.123 42.059 -0.034 0.000 0.899 219 L HN 0.315 nan 8.230 nan 0.000 0.433 220 E N -1.449 118.552 120.200 -0.332 0.000 2.072 220 E HA -0.206 4.145 4.350 0.000 0.000 0.191 220 E C 2.328 178.805 176.600 -0.204 0.000 0.985 220 E CA 1.191 57.384 56.400 -0.344 0.000 0.801 220 E CB 0.020 29.305 29.700 -0.692 0.000 0.750 220 E HN 0.354 nan 8.360 nan 0.000 0.452 221 S N 0.173 115.759 115.700 -0.191 0.000 2.399 221 S HA -0.201 4.269 4.470 0.000 0.000 0.231 221 S C 1.842 176.395 174.600 -0.078 0.000 1.022 221 S CA 1.586 59.716 58.200 -0.117 0.000 0.983 221 S CB -0.229 62.910 63.200 -0.101 0.000 0.803 221 S HN 0.326 nan 8.310 nan 0.000 0.480 222 E N 1.353 121.508 120.200 -0.075 0.000 2.046 222 E HA -0.008 4.343 4.350 0.000 0.000 0.190 222 E C 1.950 178.530 176.600 -0.033 0.000 0.982 222 E CA 1.347 57.721 56.400 -0.045 0.000 0.800 222 E CB -0.667 29.011 29.700 -0.036 0.000 0.756 222 E HN 0.576 nan 8.360 nan 0.000 0.449 223 L N 0.133 121.333 121.223 -0.038 0.000 2.056 223 L HA -0.127 4.213 4.340 0.000 0.000 0.207 223 L C 2.631 179.489 176.870 -0.019 0.000 1.078 223 L CA 0.877 55.706 54.840 -0.018 0.000 0.749 223 L CB -0.457 41.595 42.059 -0.012 0.000 0.901 223 L HN 0.213 nan 8.230 nan 0.000 0.433 224 L N -0.307 120.892 121.223 -0.039 0.000 2.012 224 L HA -0.240 4.100 4.340 0.000 0.000 0.210 224 L C 2.928 179.781 176.870 -0.027 0.000 1.073 224 L CA 1.772 56.590 54.840 -0.037 0.000 0.748 224 L CB -0.624 41.403 42.059 -0.052 0.000 0.891 224 L HN 0.417 nan 8.230 nan 0.000 0.431 225 S N -0.316 115.368 115.700 -0.027 0.000 2.368 225 S HA -0.203 4.267 4.470 0.000 0.000 0.225 225 S C 2.049 176.645 174.600 -0.007 0.000 1.030 225 S CA 0.828 59.017 58.200 -0.018 0.000 0.999 225 S CB -0.414 62.775 63.200 -0.018 0.000 0.844 225 S HN 0.352 nan 8.310 nan 0.000 0.459 226 R N 0.872 121.371 120.500 -0.002 0.000 2.073 226 R HA 0.117 4.457 4.340 0.000 0.000 0.234 226 R C 2.772 179.081 176.300 0.015 0.000 1.134 226 R CA 1.287 57.392 56.100 0.010 0.000 0.952 226 R CB -0.235 30.074 30.300 0.015 0.000 0.850 226 R HN 0.304 nan 8.270 nan 0.000 0.433 227 R N 1.099 121.606 120.500 0.011 0.000 2.096 227 R HA -0.076 4.265 4.340 0.000 0.000 0.235 227 R C 1.995 178.297 176.300 0.004 0.000 1.127 227 R CA 1.304 57.413 56.100 0.015 0.000 0.968 227 R CB -0.258 30.049 30.300 0.011 0.000 0.861 227 R HN 0.285 nan 8.270 nan 0.000 0.440 228 K N 0.390 120.786 120.400 -0.008 0.000 2.057 228 K HA -0.067 4.254 4.320 0.000 0.000 0.206 228 K C 2.118 178.716 176.600 -0.003 0.000 1.050 228 K CA 0.792 57.069 56.287 -0.017 0.000 0.935 228 K CB -0.005 32.481 32.500 -0.023 0.000 0.715 228 K HN -0.056 nan 8.250 nan 0.000 0.439 229 K N 1.207 121.611 120.400 0.007 0.000 2.057 229 K HA -0.149 4.171 4.320 0.000 0.000 0.207 229 K C 1.557 178.174 176.600 0.029 0.000 1.049 229 K CA 1.471 57.769 56.287 0.017 0.000 0.931 229 K CB -0.185 32.325 32.500 0.017 0.000 0.714 229 K HN 0.126 nan 8.250 nan 0.000 0.440 230 D N 0.866 121.286 120.400 0.032 0.000 2.092 230 D HA -0.176 4.465 4.640 0.000 0.000 0.193 230 D C 1.914 178.243 176.300 0.049 0.000 0.994 230 D CA 0.788 54.816 54.000 0.047 0.000 0.828 230 D CB -0.158 40.674 40.800 0.053 0.000 0.963 230 D HN 0.010 nan 8.370 nan 0.000 0.450 231 L N 0.899 122.138 121.223 0.028 0.000 2.083 231 L HA -0.150 4.190 4.340 0.000 0.000 0.209 231 L C 2.356 179.241 176.870 0.024 0.000 1.083 231 L CA 1.503 56.347 54.840 0.006 0.000 0.752 231 L CB -0.879 41.149 42.059 -0.051 0.000 0.899 231 L HN 0.076 nan 8.230 nan 0.000 0.433 232 Q N -1.444 118.376 119.800 0.034 0.000 2.124 232 Q HA -0.252 4.088 4.340 0.000 0.000 0.202 232 Q C 2.217 178.275 176.000 0.097 0.000 0.977 232 Q CA 1.584 57.432 55.803 0.076 0.000 0.850 232 Q CB -0.158 28.611 28.738 0.051 0.000 0.901 232 Q HN 0.550 nan 8.270 nan 0.000 0.429 233 Q N 0.527 120.370 119.800 0.071 0.000 2.119 233 Q HA -0.166 4.174 4.340 0.000 0.000 0.201 233 Q C 1.987 178.037 176.000 0.084 0.000 0.972 233 Q CA 1.021 56.864 55.803 0.067 0.000 0.847 233 Q CB 0.021 28.795 28.738 0.059 0.000 0.903 233 Q HN 0.431 nan 8.270 nan 0.000 0.433 234 I N -0.047 120.584 120.570 0.102 0.000 2.179 234 I HA -0.287 3.883 4.170 0.000 0.000 0.242 234 I C 2.227 178.433 176.117 0.148 0.000 1.088 234 I CA 1.164 62.539 61.300 0.126 0.000 1.357 234 I CB -0.371 37.718 38.000 0.148 0.000 1.051 234 I HN 0.290 nan 8.210 nan 0.000 0.409 235 Y N 1.549 121.834 120.300 -0.024 0.000 2.274 235 Y HA -0.232 4.318 4.550 0.000 0.000 0.290 235 Y C 2.389 178.278 175.900 -0.018 0.000 1.145 235 Y CA 1.126 59.200 58.100 -0.044 0.000 1.203 235 Y CB -0.392 38.024 38.460 -0.073 0.000 0.984 235 Y HN 0.132 nan 8.280 nan 0.000 0.533 236 A N -0.771 122.053 122.820 0.007 0.000 1.930 236 A HA -0.005 4.315 4.320 0.000 0.000 0.215 236 A C 1.819 179.370 177.584 -0.055 0.000 1.176 236 A CA 1.440 53.431 52.037 -0.078 0.000 0.632 236 A CB -0.203 18.788 19.000 -0.015 0.000 0.819 236 A HN 0.554 nan 8.150 nan 0.000 0.445 237 E N -0.523 119.677 120.200 -0.000 0.000 2.933 237 E HA 0.020 4.370 4.350 0.000 0.000 0.301 237 E C 1.741 178.358 176.600 0.029 0.000 0.836 237 E CA 0.050 56.458 56.400 0.013 0.000 1.213 237 E CB -0.207 29.513 29.700 0.032 0.000 2.349 237 E HN 0.449 nan 8.360 nan 0.000 0.558 238 E N 1.432 121.670 120.200 0.064 0.000 2.017 238 E HA -0.281 4.070 4.350 0.000 0.000 0.220 238 E C 0.680 177.337 176.600 0.094 0.000 1.032 238 E CA 1.398 57.851 56.400 0.088 0.000 0.888 238 E CB -0.317 29.459 29.700 0.127 0.000 0.801 238 E HN 0.261 nan 8.360 nan 0.000 0.503 239 R N 0.335 120.915 120.500 0.133 0.000 3.728 239 R HA -0.119 4.222 4.340 0.000 0.000 0.478 239 R C -0.442 175.973 176.300 0.190 0.000 0.932 239 R CA 1.003 57.195 56.100 0.154 0.000 1.317 239 R CB -1.370 28.986 30.300 0.093 0.000 1.987 239 R HN 0.398 nan 8.270 nan 0.000 0.509 240 E N 1.175 121.487 120.200 0.186 0.000 2.231 240 E HA 0.192 4.542 4.350 0.000 0.000 0.277 240 E C -0.207 176.509 176.600 0.194 0.000 0.999 240 E CA -0.626 55.883 56.400 0.180 0.000 0.827 240 E CB 0.972 30.760 29.700 0.147 0.000 1.101 240 E HN 0.077 nan 8.360 nan 0.000 0.393 241 N N 2.523 121.315 118.700 0.155 0.000 2.520 241 N HA 0.001 4.741 4.740 0.000 0.000 0.273 241 N C 0.582 176.153 175.510 0.102 0.000 1.155 241 N CA 0.223 53.278 53.050 0.008 0.000 0.967 241 N CB 0.571 39.069 38.487 0.019 0.000 1.092 241 N HN 0.604 nan 8.380 nan 0.000 0.457 242 Y N 1.467 121.690 120.300 -0.127 0.000 2.114 242 Y HA -0.273 4.277 4.550 0.000 0.000 0.282 242 Y C 2.117 178.018 175.900 0.002 0.000 1.165 242 Y CA 0.688 58.758 58.100 -0.051 0.000 1.148 242 Y CB 0.132 38.543 38.460 -0.082 0.000 0.972 242 Y HN 0.504 nan 8.280 nan 0.000 0.504 243 L N 0.130 121.453 121.223 0.167 0.000 2.056 243 L HA -0.085 4.255 4.340 0.000 0.000 0.207 243 L C 2.434 179.364 176.870 0.100 0.000 1.078 243 L CA 2.078 56.988 54.840 0.116 0.000 0.749 243 L CB -1.179 40.930 42.059 0.083 0.000 0.901 243 L HN 0.138 nan 8.230 nan 0.000 0.433 244 G N -1.136 107.720 108.800 0.093 0.000 2.402 244 G HA2 -0.294 3.667 3.960 0.000 0.000 0.216 244 G HA3 -0.294 3.667 3.960 0.000 0.000 0.216 244 G C 1.735 176.696 174.900 0.100 0.000 1.162 244 G CA 0.754 45.909 45.100 0.092 0.000 0.777 244 G HN 0.390 nan 8.290 nan 0.000 0.539 245 K N -0.378 120.089 120.400 0.112 0.000 2.057 245 K HA -0.018 4.303 4.320 0.000 0.000 0.207 245 K C 2.396 179.047 176.600 0.085 0.000 1.049 245 K CA 0.970 57.319 56.287 0.104 0.000 0.931 245 K CB -0.224 32.350 32.500 0.123 0.000 0.714 245 K HN 0.244 nan 8.250 nan 0.000 0.440 246 L N 2.042 123.313 121.223 0.079 0.000 2.017 246 L HA -0.169 4.172 4.340 0.000 0.000 0.208 246 L C 2.227 179.156 176.870 0.097 0.000 1.073 246 L CA 1.994 56.868 54.840 0.058 0.000 0.745 246 L CB -0.709 41.378 42.059 0.047 0.000 0.894 246 L HN 0.301 nan 8.230 nan 0.000 0.432 247 E N -0.553 119.714 120.200 0.111 0.000 2.070 247 E HA -0.287 4.063 4.350 0.000 0.000 0.197 247 E C 2.303 178.994 176.600 0.151 0.000 1.004 247 E CA 1.531 58.013 56.400 0.136 0.000 0.805 247 E CB -0.141 29.630 29.700 0.119 0.000 0.744 247 E HN 0.502 nan 8.360 nan 0.000 0.451 248 R N 0.146 120.722 120.500 0.127 0.000 2.096 248 R HA -0.124 4.217 4.340 0.000 0.000 0.235 248 R C 2.417 178.797 176.300 0.133 0.000 1.127 248 R CA 1.657 57.833 56.100 0.127 0.000 0.968 248 R CB -0.176 30.186 30.300 0.103 0.000 0.861 248 R HN 0.320 nan 8.270 nan 0.000 0.440 249 E N 0.533 120.805 120.200 0.121 0.000 2.072 249 E HA -0.146 4.205 4.350 0.000 0.000 0.191 249 E C 1.982 178.693 176.600 0.185 0.000 0.985 249 E CA 1.014 57.495 56.400 0.133 0.000 0.801 249 E CB -0.025 29.723 29.700 0.081 0.000 0.750 249 E HN 0.310 nan 8.360 nan 0.000 0.452 250 I N 0.758 121.445 120.570 0.196 0.000 2.315 250 I HA -0.234 3.936 4.170 0.000 0.000 0.248 250 I C 2.300 178.542 176.117 0.209 0.000 1.117 250 I CA 0.978 62.438 61.300 0.268 0.000 1.404 250 I CB -0.311 37.863 38.000 0.290 0.000 1.071 250 I HN 0.118 nan 8.210 nan 0.000 0.419 251 T N 0.312 114.989 114.554 0.205 0.000 2.708 251 T HA -0.231 4.119 4.350 0.000 0.000 0.266 251 T C 2.035 176.812 174.700 0.127 0.000 1.037 251 T CA 1.418 63.662 62.100 0.240 0.000 1.146 251 T CB -0.287 68.786 68.868 0.341 0.000 0.865 251 T HN 0.303 nan 8.240 nan 0.000 0.435 252 R N -0.239 120.333 120.500 0.121 0.000 2.096 252 R HA -0.074 4.266 4.340 0.000 0.000 0.235 252 R C 2.233 178.514 176.300 -0.033 0.000 1.127 252 R CA 1.307 57.445 56.100 0.064 0.000 0.968 252 R CB -0.462 29.885 30.300 0.078 0.000 0.861 252 R HN 0.421 nan 8.270 nan 0.000 0.440 253 F N 0.202 120.022 119.950 -0.217 0.000 2.102 253 F HA -0.184 4.344 4.527 0.001 0.000 0.298 253 F C 1.479 176.870 175.800 -0.681 0.000 1.105 253 F CA 1.636 59.350 58.000 -0.476 0.000 1.239 253 F CB -0.256 38.420 39.000 -0.539 0.000 0.991 253 F HN -0.040 nan 8.300 nan 0.000 0.474 254 F N -0.632 119.077 119.950 -0.403 0.000 2.234 254 F HA -0.089 4.438 4.527 0.000 0.000 0.296 254 F C 2.299 177.909 175.800 -0.316 0.000 1.089 254 F CA 1.075 58.653 58.000 -0.702 0.000 1.343 254 F CB -0.991 37.113 39.000 -1.493 0.000 1.040 254 F HN -0.236 nan 8.300 nan 0.000 0.498 255 V N 0.090 119.978 119.914 -0.044 0.000 2.343 255 V HA -0.293 3.827 4.120 0.000 0.000 0.247 255 V C 1.849 177.953 176.094 0.016 0.000 1.051 255 V CA 2.098 64.481 62.300 0.139 0.000 1.036 255 V CB -0.485 31.443 31.823 0.176 0.000 0.654 255 V HN 0.234 nan 8.190 nan 0.000 0.451 256 D N -0.281 120.049 120.400 -0.117 0.000 2.218 256 D HA -0.110 4.530 4.640 0.000 0.000 0.204 256 D C 2.136 178.315 176.300 -0.201 0.000 0.976 256 D CA 0.950 54.851 54.000 -0.165 0.000 0.853 256 D CB -0.202 40.453 40.800 -0.240 0.000 0.939 256 D HN 0.339 nan 8.370 nan 0.000 0.481 257 R N -0.728 119.621 120.500 -0.252 0.000 2.426 257 R HA 0.263 4.603 4.340 0.000 0.000 0.263 257 R C 0.952 177.282 176.300 0.049 0.000 0.961 257 R CA 0.348 56.341 56.100 -0.178 0.000 1.086 257 R CB 0.427 30.493 30.300 -0.390 0.000 1.186 257 R HN 0.122 nan 8.270 nan 0.000 0.537 258 G N -0.078 108.756 108.800 0.057 0.000 2.157 258 G HA2 -0.270 3.690 3.960 0.000 0.000 0.248 258 G HA3 -0.270 3.690 3.960 0.000 0.000 0.248 258 G C -0.156 174.760 174.900 0.027 0.000 0.979 258 G CA -0.447 44.659 45.100 0.009 0.000 0.650 258 G HN 0.185 nan 8.290 nan 0.000 0.529 259 F N -0.100 119.908 119.950 0.098 0.000 2.394 259 F HA 0.678 5.206 4.527 0.001 0.000 0.340 259 F C 0.606 176.597 175.800 0.318 0.000 1.105 259 F CA -1.344 56.799 58.000 0.238 0.000 1.124 259 F CB 1.416 40.636 39.000 0.366 0.000 1.145 259 F HN 0.073 nan 8.300 nan 0.000 0.505 260 L N 3.365 124.796 121.223 0.346 0.000 2.367 260 L HA 0.209 4.549 4.340 0.000 0.000 0.275 260 L C 0.246 177.121 176.870 0.008 0.000 1.129 260 L CA -0.036 54.900 54.840 0.161 0.000 0.839 260 L CB 0.520 42.599 42.059 0.032 0.000 1.133 260 L HN 0.654 nan 8.230 nan 0.000 0.453 261 E N 5.521 125.652 120.200 -0.115 0.000 2.223 261 E HA 0.211 4.561 4.350 0.000 0.000 0.282 261 E C -1.025 175.262 176.600 -0.522 0.000 1.046 261 E CA -0.559 55.469 56.400 -0.620 0.000 0.857 261 E CB 0.526 30.065 29.700 -0.268 0.000 1.055 261 E HN 0.486 nan 8.360 nan 0.000 0.409 262 I N 4.476 124.639 120.570 -0.679 0.000 2.460 262 I HA 0.335 4.505 4.170 0.000 0.000 0.298 262 I C -0.102 175.787 176.117 -0.381 0.000 0.989 262 I CA -0.849 60.119 61.300 -0.553 0.000 1.173 262 I CB 1.460 39.072 38.000 -0.647 0.000 1.338 262 I HN 0.441 nan 8.210 nan 0.000 0.456 263 K N 4.456 124.707 120.400 -0.248 0.000 2.621 263 K HA 0.351 4.672 4.320 0.000 0.000 0.233 263 K C -0.450 176.130 176.600 -0.034 0.000 0.972 263 K CA -0.299 55.916 56.287 -0.119 0.000 0.988 263 K CB 1.891 34.347 32.500 -0.074 0.000 1.187 263 K HN 0.780 nan 8.250 nan 0.000 0.471 264 S N 1.668 117.368 115.700 0.001 0.000 2.739 264 S HA 0.739 5.210 4.470 0.000 0.000 0.306 264 S C -2.591 172.060 174.600 0.085 0.000 1.115 264 S CA -1.565 56.697 58.200 0.103 0.000 0.985 264 S CB 1.417 64.718 63.200 0.168 0.000 1.133 264 S HN 0.132 nan 8.310 nan 0.000 0.541 265 P HA 0.272 nan 4.420 nan 0.000 0.266 265 P C 0.064 177.420 177.300 0.093 0.000 1.195 265 P CA -0.158 63.000 63.100 0.095 0.000 0.768 265 P CB 0.270 32.039 31.700 0.116 0.000 0.838 266 I N 1.009 121.622 120.570 0.072 0.000 2.867 266 I HA -0.002 4.168 4.170 0.000 0.000 0.265 266 I C 0.829 176.993 176.117 0.079 0.000 1.162 266 I CA 0.358 61.706 61.300 0.079 0.000 1.471 266 I CB 0.048 38.092 38.000 0.073 0.000 1.123 266 I HN 0.226 nan 8.210 nan 0.000 0.440 267 L N 3.849 125.113 121.223 0.068 0.000 2.268 267 L HA 0.426 4.766 4.340 0.000 0.000 0.289 267 L C -0.185 176.818 176.870 0.221 0.000 1.064 267 L CA -0.168 54.735 54.840 0.105 0.000 0.824 267 L CB 0.014 42.087 42.059 0.025 0.000 1.202 267 L HN 0.054 nan 8.230 nan 0.000 0.433 268 I N 2.597 123.285 120.570 0.198 0.000 2.910 268 I HA 0.719 4.889 4.170 0.000 0.000 0.310 268 I C -2.497 173.458 176.117 -0.270 0.000 1.043 268 I CA -2.873 58.447 61.300 0.033 0.000 1.053 268 I CB 1.759 39.776 38.000 0.030 0.000 1.242 268 I HN 0.341 nan 8.210 nan 0.000 0.452 269 P HA 0.173 nan 4.420 nan 0.000 0.268 269 P C 0.685 177.679 177.300 -0.511 0.000 1.204 269 P CA -0.127 62.330 63.100 -1.072 0.000 0.768 269 P CB 0.791 31.870 31.700 -1.035 0.000 0.842 270 L N 2.239 123.240 121.223 -0.370 0.000 2.127 270 L HA -0.251 4.089 4.340 0.000 0.000 0.211 270 L C 1.744 178.583 176.870 -0.050 0.000 1.089 270 L CA 1.773 56.540 54.840 -0.123 0.000 0.757 270 L CB -0.412 41.598 42.059 -0.082 0.000 0.899 270 L HN 0.424 nan 8.230 nan 0.000 0.434 271 E N -0.903 119.237 120.200 -0.101 0.000 2.171 271 E HA -0.255 4.096 4.350 0.000 0.000 0.197 271 E C 1.874 178.576 176.600 0.170 0.000 0.997 271 E CA 1.209 57.608 56.400 -0.000 0.000 0.810 271 E CB -0.338 29.339 29.700 -0.038 0.000 0.738 271 E HN 0.412 nan 8.360 nan 0.000 0.467 272 Y N -0.057 120.255 120.300 0.020 0.000 2.274 272 Y HA -0.134 4.416 4.550 0.000 0.000 0.290 272 Y C 1.992 178.030 175.900 0.229 0.000 1.145 272 Y CA 0.184 58.405 58.100 0.201 0.000 1.203 272 Y CB -0.489 38.118 38.460 0.245 0.000 0.984 272 Y HN 0.080 nan 8.280 nan 0.000 0.533 273 I N 0.181 120.926 120.570 0.292 0.000 2.252 273 I HA -0.222 3.948 4.170 0.000 0.000 0.245 273 I C 2.168 178.384 176.117 0.165 0.000 1.102 273 I CA 1.178 62.603 61.300 0.209 0.000 1.385 273 I CB -0.770 37.315 38.000 0.143 0.000 1.064 273 I HN 0.200 nan 8.210 nan 0.000 0.414 274 E N -0.203 120.067 120.200 0.116 0.000 2.051 274 E HA -0.267 4.083 4.350 0.000 0.000 0.192 274 E C 2.262 178.904 176.600 0.069 0.000 0.991 274 E CA 1.073 57.514 56.400 0.069 0.000 0.799 274 E CB -0.270 29.446 29.700 0.026 0.000 0.748 274 E HN 0.266 nan 8.360 nan 0.000 0.449 275 R N 0.184 120.723 120.500 0.065 0.000 2.293 275 R HA -0.043 4.297 4.340 0.000 0.000 0.219 275 R C 1.615 178.042 176.300 0.213 0.000 1.091 275 R CA 0.751 56.833 56.100 -0.030 0.000 1.004 275 R CB 0.148 30.253 30.300 -0.325 0.000 0.865 275 R HN 0.086 nan 8.270 nan 0.000 0.469 276 M N -0.926 118.870 119.600 0.327 0.000 2.561 276 M HA 0.239 4.719 4.480 0.000 0.000 0.238 276 M C 0.772 177.202 176.300 0.218 0.000 1.131 276 M CA 0.781 56.296 55.300 0.358 0.000 1.046 276 M CB 0.356 33.128 32.600 0.286 0.000 1.532 276 M HN 0.363 nan 8.290 nan 0.000 0.497 277 G N 1.883 110.773 108.800 0.150 0.000 2.165 277 G HA2 -0.208 3.753 3.960 0.000 0.000 0.226 277 G HA3 -0.208 3.753 3.960 0.000 0.000 0.226 277 G C 0.013 174.967 174.900 0.089 0.000 1.035 277 G CA -0.300 44.861 45.100 0.103 0.000 0.744 277 G HN 0.487 nan 8.290 nan 0.000 0.501 278 I N 2.442 123.067 120.570 0.091 0.000 2.503 278 I HA 0.278 4.448 4.170 0.000 0.000 0.277 278 I C -0.153 175.999 176.117 0.059 0.000 1.078 278 I CA -0.903 60.443 61.300 0.076 0.000 1.184 278 I CB 0.636 38.690 38.000 0.091 0.000 1.353 278 I HN 0.271 nan 8.210 nan 0.000 0.490 279 D N 4.312 124.738 120.400 0.044 0.000 2.326 279 D HA 0.276 4.916 4.640 0.000 0.000 0.251 279 D C -0.013 176.302 176.300 0.025 0.000 1.023 279 D CA -0.643 53.375 54.000 0.031 0.000 0.966 279 D CB 0.810 41.624 40.800 0.023 0.000 1.156 279 D HN 0.161 nan 8.370 nan 0.000 0.494 285 S N 0.798 116.514 115.700 0.026 0.000 2.440 285 S HA -0.168 4.302 4.470 0.000 0.000 0.238 285 S C 1.656 176.261 174.600 0.008 0.000 1.010 285 S CA 2.037 60.253 58.200 0.026 0.000 0.972 285 S CB 0.064 63.278 63.200 0.023 0.000 0.774 285 S HN 0.238 nan 8.310 nan 0.000 0.501 286 K N 0.968 121.363 120.400 -0.009 0.000 2.374 286 K HA 0.295 4.615 4.320 0.000 0.000 0.196 286 K C 1.614 178.168 176.600 -0.077 0.000 1.023 286 K CA 0.346 56.611 56.287 -0.037 0.000 1.103 286 K CB -0.085 32.395 32.500 -0.035 0.000 0.848 286 K HN 0.410 nan 8.250 nan 0.000 0.528 287 Q N -0.006 119.763 119.800 -0.051 0.000 2.403 287 Q HA 0.114 4.454 4.340 0.000 0.000 0.203 287 Q C -0.379 175.572 176.000 -0.082 0.000 0.932 287 Q CA 0.081 55.842 55.803 -0.071 0.000 0.945 287 Q CB 0.400 29.140 28.738 0.004 0.000 1.045 287 Q HN 0.136 nan 8.270 nan 0.000 0.511 288 I N 0.818 121.356 120.570 -0.052 0.000 2.365 288 I HA 0.132 4.303 4.170 0.000 0.000 0.291 288 I C -0.093 176.004 176.117 -0.034 0.000 1.004 288 I CA -0.541 60.774 61.300 0.025 0.000 1.311 288 I CB 0.198 38.240 38.000 0.070 0.000 1.401 288 I HN -0.042 nan 8.210 nan 0.000 0.491 289 F N 5.928 125.932 119.950 0.090 0.000 2.438 289 F HA 0.310 4.837 4.527 0.000 0.000 0.360 289 F C 1.134 176.956 175.800 0.036 0.000 1.118 289 F CA -0.221 57.813 58.000 0.057 0.000 1.164 289 F CB 0.309 39.334 39.000 0.042 0.000 1.131 289 F HN 0.275 nan 8.300 nan 0.000 0.527 290 R N 2.298 122.903 120.500 0.175 0.000 2.457 290 R HA 0.687 5.027 4.340 0.000 0.000 0.284 290 R C -1.133 175.236 176.300 0.115 0.000 1.024 290 R CA -0.817 55.358 56.100 0.125 0.000 1.025 290 R CB 1.693 32.041 30.300 0.080 0.000 1.063 290 R HN 0.320 nan 8.270 nan 0.000 0.493 291 V N 3.504 123.484 119.914 0.109 0.000 2.531 291 V HA 0.174 4.294 4.120 0.000 0.000 0.301 291 V C -0.289 175.861 176.094 0.093 0.000 1.034 291 V CA -0.727 61.619 62.300 0.077 0.000 0.865 291 V CB 1.616 33.468 31.823 0.048 0.000 0.995 291 V HN 0.869 nan 8.190 nan 0.000 0.424 292 D N 2.439 122.871 120.400 0.054 0.000 3.582 292 D HA -0.234 4.407 4.640 0.000 0.000 0.258 292 D C 1.088 177.436 176.300 0.081 0.000 1.930 292 D CA 1.292 55.325 54.000 0.055 0.000 1.144 292 D CB -0.111 40.716 40.800 0.045 0.000 0.858 292 D HN 0.694 nan 8.370 nan 0.000 1.045 293 K N 0.264 120.718 120.400 0.089 0.000 2.262 293 K HA 0.180 4.500 4.320 0.000 0.000 0.200 293 K C 0.915 177.567 176.600 0.086 0.000 1.049 293 K CA 1.194 57.526 56.287 0.075 0.000 0.979 293 K CB 0.192 32.725 32.500 0.055 0.000 0.773 293 K HN 0.332 nan 8.250 nan 0.000 0.474 294 N N -0.730 118.070 118.700 0.165 0.000 2.159 294 N HA 0.124 4.865 4.740 0.000 0.000 0.217 294 N C -0.825 174.637 175.510 -0.080 0.000 1.223 294 N CA 0.080 53.169 53.050 0.065 0.000 0.896 294 N CB 0.714 39.230 38.487 0.048 0.000 1.064 294 N HN -0.024 nan 8.380 nan 0.000 0.518 295 F N 0.741 120.674 119.950 -0.029 0.000 2.654 295 F HA 0.623 5.150 4.527 0.000 0.000 0.334 295 F C 0.633 176.429 175.800 -0.007 0.000 1.078 295 F CA -1.138 56.841 58.000 -0.035 0.000 0.986 295 F CB 1.364 40.336 39.000 -0.047 0.000 1.362 295 F HN -0.002 nan 8.300 nan 0.000 0.498 296 C N -0.337 119.084 119.300 0.200 0.000 3.320 296 C HA 0.772 5.232 4.460 0.000 0.000 0.335 296 C C -1.702 173.365 174.990 0.128 0.000 1.430 296 C CA -1.161 57.944 59.018 0.145 0.000 1.271 296 C CB 0.773 28.586 27.740 0.121 0.000 1.609 296 C HN 0.623 nan 8.230 nan 0.000 0.457 297 L N 2.578 123.867 121.223 0.110 0.000 2.281 297 L HA 0.497 4.837 4.340 0.000 0.000 0.285 297 L C 0.946 177.921 176.870 0.176 0.000 1.074 297 L CA 0.213 55.081 54.840 0.046 0.000 0.817 297 L CB 0.662 42.623 42.059 -0.163 0.000 1.168 297 L HN 0.905 nan 8.230 nan 0.000 0.434 298 R N 5.158 125.760 120.500 0.170 0.000 2.504 298 R HA 0.047 4.387 4.340 0.000 0.000 0.291 298 R C -2.007 174.406 176.300 0.188 0.000 0.974 298 R CA -0.532 55.671 56.100 0.172 0.000 1.077 298 R CB -0.225 30.156 30.300 0.134 0.000 0.926 298 R HN 0.424 nan 8.270 nan 0.000 0.407 299 P HA -0.003 nan 4.420 nan 0.000 0.252 299 P C -0.053 177.348 177.300 0.168 0.000 1.218 299 P CA 0.793 64.021 63.100 0.213 0.000 0.807 299 P CB 0.441 32.280 31.700 0.231 0.000 1.072 300 M N -2.499 117.168 119.600 0.111 0.000 2.880 300 M HA 0.247 4.727 4.480 0.000 0.000 0.269 300 M C -1.126 175.185 176.300 0.018 0.000 1.248 300 M CA -0.769 54.573 55.300 0.070 0.000 0.821 300 M CB 1.050 33.693 32.600 0.071 0.000 1.650 300 M HN -0.377 nan 8.290 nan 0.000 0.479 301 L N 1.840 123.045 121.223 -0.031 0.000 2.416 301 L HA 0.374 4.715 4.340 0.000 0.000 0.216 301 L C 2.685 179.461 176.870 -0.156 0.000 1.098 301 L CA 2.075 56.872 54.840 -0.071 0.000 0.840 301 L CB -1.451 40.558 42.059 -0.083 0.000 0.981 301 L HN 0.972 nan 8.230 nan 0.000 0.462 302 A N 0.932 123.622 122.820 -0.217 0.000 1.896 302 A HA -0.209 4.112 4.320 0.000 0.000 0.220 302 A C -0.005 177.271 177.584 -0.514 0.000 1.206 302 A CA 2.204 53.987 52.037 -0.423 0.000 0.647 302 A CB -1.947 16.824 19.000 -0.383 0.000 0.828 302 A HN 0.303 nan 8.150 nan 0.000 0.455 303 P HA -0.182 nan 4.420 nan 0.000 0.215 303 P C 0.863 177.876 177.300 -0.478 0.000 1.163 303 P CA 1.916 64.600 63.100 -0.693 0.000 0.894 303 P CB -0.321 31.250 31.700 -0.214 0.000 0.791 304 N N -1.210 117.407 118.700 -0.139 0.000 2.270 304 N HA -0.043 4.698 4.740 0.000 0.000 0.181 304 N C 1.664 177.195 175.510 0.036 0.000 1.016 304 N CA 0.488 53.558 53.050 0.033 0.000 0.870 304 N CB -0.438 38.138 38.487 0.147 0.000 0.979 304 N HN 0.081 nan 8.380 nan 0.000 0.431 305 L N -0.391 120.763 121.223 -0.116 0.000 2.109 305 L HA -0.144 4.196 4.340 0.000 0.000 0.207 305 L C 1.788 178.553 176.870 -0.175 0.000 1.086 305 L CA 1.090 55.847 54.840 -0.137 0.000 0.760 305 L CB -0.493 41.401 42.059 -0.275 0.000 0.910 305 L HN 0.282 nan 8.230 nan 0.000 0.437 306 Y N 0.603 120.657 120.300 -0.410 0.000 2.128 306 Y HA -0.296 4.255 4.550 0.000 0.000 0.284 306 Y C 2.692 178.477 175.900 -0.191 0.000 1.154 306 Y CA 1.214 59.046 58.100 -0.447 0.000 1.149 306 Y CB -0.090 37.846 38.460 -0.873 0.000 0.976 306 Y HN 0.287 nan 8.280 nan 0.000 0.505 307 N N -0.549 118.166 118.700 0.027 0.000 2.104 307 N HA -0.230 4.510 4.740 0.000 0.000 0.190 307 N C 1.574 177.056 175.510 -0.047 0.000 1.024 307 N CA 1.645 54.707 53.050 0.020 0.000 0.853 307 N CB -0.843 37.634 38.487 -0.016 0.000 1.008 307 N HN 0.409 nan 8.380 nan 0.000 0.424 308 Y N 1.203 121.492 120.300 -0.019 0.000 2.242 308 Y HA 0.005 4.555 4.550 0.000 0.000 0.291 308 Y C 2.329 178.217 175.900 -0.021 0.000 1.137 308 Y CA 0.695 58.782 58.100 -0.021 0.000 1.181 308 Y CB -0.204 38.230 38.460 -0.043 0.000 0.989 308 Y HN 0.002 nan 8.280 nan 0.000 0.527 309 L N -0.496 120.791 121.223 0.107 0.000 2.012 309 L HA -0.279 4.061 4.340 0.000 0.000 0.210 309 L C 2.647 179.546 176.870 0.048 0.000 1.073 309 L CA 1.578 56.449 54.840 0.052 0.000 0.748 309 L CB -0.509 41.540 42.059 -0.017 0.000 0.891 309 L HN 0.156 nan 8.230 nan 0.000 0.431 310 R N 0.609 121.136 120.500 0.044 0.000 2.070 310 R HA -0.183 4.158 4.340 0.000 0.000 0.233 310 R C 2.346 178.655 176.300 0.014 0.000 1.137 310 R CA 1.619 57.737 56.100 0.032 0.000 0.945 310 R CB -0.013 30.308 30.300 0.035 0.000 0.845 310 R HN 0.273 nan 8.270 nan 0.000 0.430 311 K N 0.247 120.642 120.400 -0.008 0.000 2.057 311 K HA -0.086 4.234 4.320 0.000 0.000 0.206 311 K C 2.138 178.747 176.600 0.015 0.000 1.050 311 K CA 1.323 57.597 56.287 -0.023 0.000 0.935 311 K CB -0.119 32.323 32.500 -0.097 0.000 0.715 311 K HN 0.205 nan 8.250 nan 0.000 0.439 312 L N 0.875 122.131 121.223 0.054 0.000 2.201 312 L HA -0.181 4.159 4.340 0.000 0.000 0.212 312 L C 1.977 178.874 176.870 0.044 0.000 1.105 312 L CA 0.948 55.830 54.840 0.071 0.000 0.775 312 L CB -0.392 41.733 42.059 0.110 0.000 0.913 312 L HN 0.192 nan 8.230 nan 0.000 0.440 313 D N 0.428 120.851 120.400 0.037 0.000 2.265 313 D HA -0.172 4.468 4.640 0.000 0.000 0.208 313 D C 2.084 178.397 176.300 0.022 0.000 0.977 313 D CA 0.998 55.016 54.000 0.029 0.000 0.871 313 D CB 0.154 40.971 40.800 0.029 0.000 0.925 313 D HN 0.157 nan 8.370 nan 0.000 0.485 314 R N -0.982 119.529 120.500 0.019 0.000 2.313 314 R HA 0.290 4.630 4.340 0.000 0.000 0.199 314 R C 1.152 177.461 176.300 0.015 0.000 0.958 314 R CA 0.711 56.819 56.100 0.014 0.000 1.047 314 R CB 0.497 30.802 30.300 0.009 0.000 0.955 314 R HN 0.118 nan 8.270 nan 0.000 0.481 315 A N -0.289 122.543 122.820 0.020 0.000 2.150 315 A HA 0.290 4.610 4.320 0.000 0.000 0.191 315 A C 0.321 177.917 177.584 0.019 0.000 1.591 315 A CA -0.278 51.771 52.037 0.020 0.000 1.142 315 A CB 0.699 19.714 19.000 0.025 0.000 1.326 315 A HN 0.016 nan 8.150 nan 0.000 0.470 316 L N 2.075 123.311 121.223 0.022 0.000 2.334 316 L HA 0.436 4.776 4.340 0.000 0.000 0.275 316 L C -2.176 174.700 176.870 0.010 0.000 1.036 316 L CA -2.130 52.720 54.840 0.016 0.000 0.807 316 L CB 1.199 43.270 42.059 0.019 0.000 1.231 316 L HN 0.148 nan 8.230 nan 0.000 0.438 317 P HA 0.038 nan 4.420 nan 0.000 0.274 317 P C -1.123 176.175 177.300 -0.003 0.000 1.237 317 P CA -0.382 62.719 63.100 0.001 0.000 0.793 317 P CB 0.929 32.627 31.700 -0.003 0.000 0.977 318 D N 2.037 122.437 120.400 -0.001 0.000 2.350 318 D HA 0.167 4.807 4.640 0.000 0.000 0.249 318 D C -1.938 174.355 176.300 -0.012 0.000 1.119 318 D CA -1.202 52.797 54.000 -0.001 0.000 0.886 318 D CB 0.664 41.468 40.800 0.008 0.000 1.195 318 D HN 0.227 nan 8.370 nan 0.000 0.437 319 P HA 0.381 nan 4.420 nan 0.000 0.285 319 P C -0.340 176.937 177.300 -0.039 0.000 1.269 319 P CA -0.623 62.466 63.100 -0.019 0.000 0.844 319 P CB 1.331 33.019 31.700 -0.020 0.000 1.094 320 I N 1.743 122.303 120.570 -0.016 0.000 2.325 320 I HA 0.220 4.390 4.170 0.000 0.000 0.291 320 I C 0.586 176.674 176.117 -0.049 0.000 1.019 320 I CA -0.291 60.997 61.300 -0.020 0.000 1.302 320 I CB 0.464 38.474 38.000 0.017 0.000 1.401 320 I HN 0.159 nan 8.210 nan 0.000 0.485 321 K N 8.321 128.648 120.400 -0.122 0.000 2.413 321 K HA 0.675 4.995 4.320 0.000 0.000 0.257 321 K C -0.796 175.819 176.600 0.024 0.000 0.946 321 K CA -0.442 55.694 56.287 -0.252 0.000 0.823 321 K CB 2.179 34.152 32.500 -0.879 0.000 1.109 321 K HN 0.557 nan 8.250 nan 0.000 0.427 322 I N -0.691 120.048 120.570 0.281 0.000 3.174 322 I HA 0.772 4.942 4.170 0.000 0.000 0.313 322 I C -1.271 175.125 176.117 0.464 0.000 1.155 322 I CA -1.282 60.200 61.300 0.302 0.000 0.977 322 I CB 1.927 39.955 38.000 0.045 0.000 1.248 322 I HN 0.557 nan 8.210 nan 0.000 0.453 323 F N 0.465 120.451 119.950 0.060 0.000 2.678 323 F HA 0.793 5.320 4.527 0.000 0.000 0.308 323 F C -1.438 174.292 175.800 -0.116 0.000 1.118 323 F CA -0.598 57.354 58.000 -0.080 0.000 0.959 323 F CB 1.429 40.261 39.000 -0.281 0.000 1.305 323 F HN 0.852 nan 8.300 nan 0.000 0.443 324 E N 2.371 122.449 120.200 -0.204 0.000 2.367 324 E HA 0.758 5.108 4.350 0.000 0.000 0.273 324 E C -2.003 174.572 176.600 -0.041 0.000 0.903 324 E CA -0.882 55.352 56.400 -0.276 0.000 0.764 324 E CB 2.663 32.236 29.700 -0.211 0.000 1.252 324 E HN 0.773 nan 8.360 nan 0.000 0.446 325 I N 2.696 123.249 120.570 -0.027 0.000 2.499 325 I HA 0.730 4.900 4.170 0.000 0.000 0.288 325 I C 0.013 176.135 176.117 0.008 0.000 1.048 325 I CA -0.537 60.795 61.300 0.055 0.000 1.062 325 I CB 2.049 40.134 38.000 0.142 0.000 1.238 325 I HN 0.687 nan 8.210 nan 0.000 0.426 326 G N 5.557 114.355 108.800 -0.003 0.000 2.356 326 G HA2 0.421 4.381 3.960 0.000 0.000 0.294 326 G HA3 0.421 4.381 3.960 0.000 0.000 0.294 326 G C -3.391 171.460 174.900 -0.082 0.000 1.423 326 G CA -0.885 44.200 45.100 -0.025 0.000 0.806 326 G HN 0.209 nan 8.290 nan 0.000 0.527 327 P HA 0.450 nan 4.420 nan 0.000 0.268 327 P C -0.450 176.658 177.300 -0.319 0.000 1.204 327 P CA -0.084 62.878 63.100 -0.231 0.000 0.768 327 P CB 0.796 32.480 31.700 -0.027 0.000 0.842 328 C N 3.235 122.052 119.300 -0.805 0.000 2.898 328 C HA 0.601 5.061 4.460 0.000 0.000 0.304 328 C C -1.124 173.111 174.990 -1.258 0.000 1.237 328 C CA -0.291 58.254 59.018 -0.787 0.000 1.529 328 C CB 0.999 28.229 27.740 -0.851 0.000 2.021 328 C HN 0.497 nan 8.230 nan 0.000 0.474 329 Y N 0.973 121.099 120.300 -0.290 0.000 2.442 329 Y HA 0.718 5.269 4.550 0.001 0.000 0.344 329 Y C 0.222 176.378 175.900 0.426 0.000 0.976 329 Y CA -0.737 57.395 58.100 0.053 0.000 1.040 329 Y CB 1.279 39.732 38.460 -0.012 0.000 1.228 329 Y HN 0.455 nan 8.280 nan 0.000 0.451 330 R N 2.082 123.031 120.500 0.748 0.000 2.508 330 R HA 0.319 4.659 4.340 0.000 0.000 0.283 330 R C -1.276 175.296 176.300 0.454 0.000 1.120 330 R CA -1.067 55.361 56.100 0.547 0.000 0.958 330 R CB 2.291 32.858 30.300 0.446 0.000 1.215 330 R HN 0.584 nan 8.270 nan 0.000 0.427 331 K N 2.471 122.906 120.400 0.059 0.000 2.447 331 K HA 0.041 4.361 4.320 0.000 0.000 0.281 331 K C 0.190 176.823 176.600 0.056 0.000 1.031 331 K CA 0.351 56.592 56.287 -0.077 0.000 1.019 331 K CB 0.590 32.859 32.500 -0.385 0.000 0.918 331 K HN 0.363 nan 8.250 nan 0.000 0.476 332 E N 0.556 120.820 120.200 0.106 0.000 2.412 332 E HA 0.325 4.675 4.350 0.000 0.000 0.255 332 E C 0.011 176.620 176.600 0.015 0.000 0.933 332 E CA -0.575 55.865 56.400 0.065 0.000 0.823 332 E CB 1.964 31.746 29.700 0.137 0.000 1.352 332 E HN 0.441 nan 8.360 nan 0.000 0.406 333 S N -0.320 115.352 115.700 -0.046 0.000 3.608 333 S HA 0.048 4.518 4.470 0.000 0.000 0.234 333 S C 0.402 174.973 174.600 -0.049 0.000 1.077 333 S CA -0.063 58.105 58.200 -0.053 0.000 0.827 333 S CB 0.252 63.399 63.200 -0.088 0.000 0.964 333 S HN 0.511 nan 8.310 nan 0.000 0.547 334 D N 0.062 120.379 120.400 -0.138 0.000 2.249 334 D HA 0.518 5.159 4.640 0.000 0.000 0.269 334 D C 0.562 176.923 176.300 0.102 0.000 1.220 334 D CA 1.583 55.555 54.000 -0.046 0.000 1.016 334 D CB 0.127 40.859 40.800 -0.113 0.000 1.133 334 D HN 0.553 nan 8.370 nan 0.000 0.533 338 H N 0.284 119.332 119.070 -0.037 0.000 2.638 338 H HA 0.542 5.098 4.556 -0.000 0.000 0.317 338 H C -0.579 174.743 175.328 -0.009 0.000 1.006 338 H CA -0.314 55.700 56.048 -0.057 0.000 1.222 338 H CB 0.851 30.587 29.762 -0.042 0.000 1.419 338 H HN -0.094 nan 8.280 nan 0.000 0.489 339 L N 1.989 123.235 121.223 0.037 0.000 2.344 339 L HA 0.323 4.663 4.340 0.000 0.000 0.272 339 L C 1.221 178.231 176.870 0.233 0.000 1.035 339 L CA -0.432 54.483 54.840 0.125 0.000 0.807 339 L CB 1.701 43.834 42.059 0.125 0.000 1.237 339 L HN 0.685 nan 8.230 nan 0.000 0.442 340 E N 0.388 120.756 120.200 0.279 0.000 2.250 340 E HA -0.042 4.309 4.350 0.000 0.000 0.192 340 E C 0.043 176.858 176.600 0.357 0.000 0.986 340 E CA 0.391 57.036 56.400 0.409 0.000 0.849 340 E CB 0.564 30.537 29.700 0.455 0.000 0.797 340 E HN 0.492 nan 8.360 nan 0.000 0.482 341 E N 0.735 121.042 120.200 0.178 0.000 2.145 341 E HA 0.278 4.628 4.350 0.000 0.000 0.262 341 E C -1.089 175.484 176.600 -0.046 0.000 0.883 341 E CA -0.504 55.787 56.400 -0.181 0.000 0.748 341 E CB 0.541 30.196 29.700 -0.076 0.000 1.140 341 E HN -0.086 nan 8.360 nan 0.000 0.417 342 F N 0.386 120.138 119.950 -0.331 0.000 2.790 342 F HA 0.705 5.232 4.527 0.001 0.000 0.337 342 F C -0.879 174.819 175.800 -0.170 0.000 1.163 342 F CA -1.162 56.734 58.000 -0.173 0.000 0.997 342 F CB 1.263 40.207 39.000 -0.094 0.000 1.437 342 F HN 0.007 nan 8.300 nan 0.000 0.512 343 T N 3.013 117.610 114.554 0.073 0.000 2.841 343 T HA 0.553 4.903 4.350 0.000 0.000 0.285 343 T C -0.621 174.157 174.700 0.131 0.000 0.991 343 T CA -0.549 61.550 62.100 -0.002 0.000 0.966 343 T CB 1.234 70.127 68.868 0.040 0.000 0.962 343 T HN 0.414 nan 8.240 nan 0.000 0.438 344 M N 3.257 122.894 119.600 0.061 0.000 2.472 344 M HA 0.551 5.031 4.480 0.000 0.000 0.331 344 M C -0.773 175.583 176.300 0.093 0.000 1.170 344 M CA -1.265 54.112 55.300 0.128 0.000 1.009 344 M CB 1.639 34.301 32.600 0.102 0.000 1.672 344 M HN 0.547 nan 8.290 nan 0.000 0.453 345 L N 3.983 125.284 121.223 0.129 0.000 2.313 345 L HA 0.557 4.897 4.340 0.000 0.000 0.283 345 L C -1.174 175.720 176.870 0.041 0.000 1.013 345 L CA 0.100 54.995 54.840 0.092 0.000 0.816 345 L CB 0.959 43.079 42.059 0.102 0.000 1.236 345 L HN 0.604 nan 8.230 nan 0.000 0.419 346 N N 5.287 123.968 118.700 -0.032 0.000 2.410 346 N HA 0.483 5.223 4.740 0.000 0.000 0.287 346 N C -1.570 173.865 175.510 -0.125 0.000 1.044 346 N CA -0.203 52.768 53.050 -0.133 0.000 0.881 346 N CB 1.913 40.319 38.487 -0.136 0.000 1.405 346 N HN 0.617 nan 8.380 nan 0.000 0.490 347 F N 0.465 120.280 119.950 -0.225 0.000 2.538 347 F HA 0.866 5.393 4.527 0.000 0.000 0.325 347 F C -0.169 175.650 175.800 0.033 0.000 1.066 347 F CA -1.002 56.864 58.000 -0.224 0.000 0.946 347 F CB 1.030 39.536 39.000 -0.823 0.000 1.199 347 F HN 0.414 nan 8.300 nan 0.000 0.473 348 C N 1.109 120.685 119.300 0.459 0.000 3.239 348 C HA 0.744 5.204 4.460 0.000 0.000 0.329 348 C C -1.267 173.992 174.990 0.448 0.000 1.252 348 C CA -0.733 58.522 59.018 0.395 0.000 1.323 348 C CB 1.163 28.968 27.740 0.108 0.000 1.663 348 C HN 1.213 nan 8.230 nan 0.000 0.487 349 Q N 1.823 121.858 119.800 0.392 0.000 2.356 349 Q HA 0.782 5.122 4.340 0.000 0.000 0.270 349 Q C -1.406 174.735 176.000 0.235 0.000 1.058 349 Q CA -0.547 55.392 55.803 0.226 0.000 0.802 349 Q CB 2.042 30.895 28.738 0.192 0.000 1.303 349 Q HN 0.940 nan 8.270 nan 0.000 0.444 350 M N 3.607 123.296 119.600 0.148 0.000 2.393 350 M HA 0.672 5.152 4.480 0.000 0.000 0.299 350 M C -0.331 176.028 176.300 0.100 0.000 1.103 350 M CA 0.430 55.832 55.300 0.169 0.000 0.910 350 M CB 1.825 34.500 32.600 0.125 0.000 1.659 350 M HN 0.910 nan 8.290 nan 0.000 0.445 351 G N 1.995 110.855 108.800 0.100 0.000 2.545 351 G HA2 -0.163 3.797 3.960 0.000 0.000 0.211 351 G HA3 -0.163 3.797 3.960 0.000 0.000 0.211 351 G C -0.679 174.248 174.900 0.046 0.000 1.167 351 G CA -0.179 44.957 45.100 0.059 0.000 1.151 351 G HN 1.239 nan 8.290 nan 0.000 0.581 352 S N 0.496 116.215 115.700 0.032 0.000 2.600 352 S HA 0.523 4.993 4.470 0.000 0.000 0.265 352 S C 1.716 176.335 174.600 0.032 0.000 1.325 352 S CA 1.271 59.488 58.200 0.028 0.000 1.002 352 S CB 1.054 64.266 63.200 0.019 0.000 0.921 352 S HN 2.876 nan 8.310 nan 0.000 0.554 353 G N -0.643 108.177 108.800 0.034 0.000 2.168 353 G HA2 -0.268 3.692 3.960 0.000 0.000 0.263 353 G HA3 -0.268 3.692 3.960 0.000 0.000 0.263 353 G C 0.262 175.197 174.900 0.059 0.000 0.977 353 G CA 0.118 45.243 45.100 0.041 0.000 0.659 353 G HN 1.074 nan 8.290 nan 0.000 0.533 354 C N 2.878 122.211 119.300 0.055 0.000 2.861 354 C HA 0.593 5.054 4.460 0.000 0.000 0.542 354 C C 1.331 176.345 174.990 0.039 0.000 1.074 354 C CA 0.030 59.082 59.018 0.057 0.000 1.232 354 C CB -2.014 25.755 27.740 0.049 0.000 1.433 354 C HN 0.744 nan 8.230 nan 0.000 0.606 355 T N -1.984 112.606 114.554 0.061 0.000 2.950 355 T HA 0.366 4.716 4.350 0.000 0.000 0.288 355 T C 1.020 175.759 174.700 0.065 0.000 1.035 355 T CA -0.779 61.360 62.100 0.065 0.000 1.028 355 T CB 1.351 70.259 68.868 0.067 0.000 1.109 355 T HN 0.505 nan 8.240 nan 0.000 0.514 356 R N 0.358 120.894 120.500 0.059 0.000 2.120 356 R HA -0.115 4.225 4.340 0.000 0.000 0.234 356 R C 2.118 178.463 176.300 0.075 0.000 1.123 356 R CA 1.759 57.893 56.100 0.056 0.000 0.975 356 R CB -0.263 30.063 30.300 0.043 0.000 0.866 356 R HN 0.906 nan 8.270 nan 0.000 0.446 357 E N 0.230 120.472 120.200 0.070 0.000 2.051 357 E HA -0.252 4.099 4.350 0.000 0.000 0.192 357 E C 1.574 178.228 176.600 0.091 0.000 0.991 357 E CA 1.532 57.977 56.400 0.075 0.000 0.799 357 E CB -0.162 29.574 29.700 0.060 0.000 0.748 357 E HN 0.315 nan 8.360 nan 0.000 0.449 358 N N 0.504 119.260 118.700 0.093 0.000 2.188 358 N HA -0.174 4.566 4.740 0.000 0.000 0.184 358 N C 1.912 177.514 175.510 0.154 0.000 1.018 358 N CA 0.880 53.995 53.050 0.109 0.000 0.858 358 N CB -0.295 38.254 38.487 0.103 0.000 0.989 358 N HN 0.217 nan 8.380 nan 0.000 0.426 359 L N 1.127 122.449 121.223 0.166 0.000 2.046 359 L HA -0.020 4.321 4.340 0.000 0.000 0.208 359 L C 1.848 178.853 176.870 0.226 0.000 1.077 359 L CA 1.776 56.753 54.840 0.229 0.000 0.747 359 L CB -0.786 41.377 42.059 0.174 0.000 0.896 359 L HN 0.226 nan 8.230 nan 0.000 0.432 360 E N -1.209 119.093 120.200 0.170 0.000 2.106 360 E HA -0.201 4.149 4.350 0.000 0.000 0.192 360 E C 2.242 178.944 176.600 0.170 0.000 0.984 360 E CA 1.156 57.660 56.400 0.173 0.000 0.806 360 E CB -0.114 29.675 29.700 0.149 0.000 0.750 360 E HN 0.571 nan 8.360 nan 0.000 0.458 361 S N 0.521 116.308 115.700 0.145 0.000 2.368 361 S HA -0.125 4.345 4.470 0.000 0.000 0.225 361 S C 1.980 176.652 174.600 0.121 0.000 1.030 361 S CA 0.731 59.005 58.200 0.124 0.000 0.999 361 S CB -0.051 63.207 63.200 0.097 0.000 0.844 361 S HN 0.133 nan 8.310 nan 0.000 0.459 362 I N 1.655 122.305 120.570 0.134 0.000 2.179 362 I HA -0.122 4.049 4.170 0.000 0.000 0.242 362 I C 2.330 178.510 176.117 0.105 0.000 1.088 362 I CA 1.215 62.566 61.300 0.086 0.000 1.357 362 I CB -1.379 36.644 38.000 0.038 0.000 1.051 362 I HN 0.359 nan 8.210 nan 0.000 0.409 363 I N 0.724 121.412 120.570 0.197 0.000 2.163 363 I HA -0.316 3.855 4.170 0.000 0.000 0.243 363 I C 2.538 178.628 176.117 -0.045 0.000 1.085 363 I CA 1.664 63.083 61.300 0.198 0.000 1.347 363 I CB -0.537 37.621 38.000 0.264 0.000 1.044 363 I HN 0.238 nan 8.210 nan 0.000 0.408 364 T N 0.008 114.568 114.554 0.011 0.000 2.708 364 T HA -0.176 4.174 4.350 0.000 0.000 0.266 364 T C 1.497 176.229 174.700 0.053 0.000 1.037 364 T CA 1.650 63.783 62.100 0.056 0.000 1.146 364 T CB -0.341 68.686 68.868 0.265 0.000 0.865 364 T HN 0.300 nan 8.240 nan 0.000 0.435 365 D N 0.612 121.067 120.400 0.092 0.000 2.123 365 D HA -0.056 4.584 4.640 0.000 0.000 0.196 365 D C 1.671 178.001 176.300 0.051 0.000 0.992 365 D CA 0.650 54.725 54.000 0.125 0.000 0.833 365 D CB -0.516 40.395 40.800 0.184 0.000 0.954 365 D HN 0.288 nan 8.370 nan 0.000 0.455 366 F N 1.400 121.174 119.950 -0.292 0.000 2.046 366 F HA -0.142 4.385 4.527 0.001 0.000 0.297 366 F C 2.068 177.514 175.800 -0.591 0.000 1.123 366 F CA 1.328 58.802 58.000 -0.876 0.000 1.199 366 F CB -0.570 37.952 39.000 -0.796 0.000 0.972 366 F HN -0.098 nan 8.300 nan 0.000 0.474 367 L N -0.066 120.764 121.223 -0.656 0.000 2.141 367 L HA -0.212 4.128 4.340 0.000 0.000 0.209 367 L C 2.035 178.725 176.870 -0.301 0.000 1.094 367 L CA 1.701 56.161 54.840 -0.634 0.000 0.763 367 L CB -0.920 40.768 42.059 -0.617 0.000 0.908 367 L HN 0.248 nan 8.230 nan 0.000 0.437 368 N N -1.186 117.447 118.700 -0.112 0.000 2.270 368 N HA -0.208 4.532 4.740 0.000 0.000 0.181 368 N C 1.839 177.300 175.510 -0.083 0.000 1.016 368 N CA 0.569 53.613 53.050 -0.010 0.000 0.870 368 N CB -0.058 38.476 38.487 0.078 0.000 0.979 368 N HN 0.324 nan 8.380 nan 0.000 0.431 369 H N 1.084 120.010 119.070 -0.241 0.000 2.353 369 H HA 0.052 4.608 4.556 0.001 0.000 0.300 369 H C 1.682 176.819 175.328 -0.317 0.000 1.090 369 H CA 1.337 57.241 56.048 -0.241 0.000 1.327 369 H CB -0.122 29.458 29.762 -0.304 0.000 1.383 369 H HN 0.114 nan 8.280 nan 0.000 0.508 370 L N -0.707 120.188 121.223 -0.547 0.000 2.478 370 L HA 0.136 4.476 4.340 0.000 0.000 0.223 370 L C 1.248 177.870 176.870 -0.414 0.000 1.140 370 L CA 0.523 55.020 54.840 -0.571 0.000 0.842 370 L CB -0.170 41.474 42.059 -0.691 0.000 0.953 370 L HN 0.651 nan 8.230 nan 0.000 0.452 371 G N 1.430 110.043 108.800 -0.312 0.000 2.256 371 G HA2 -0.225 3.735 3.960 0.000 0.000 0.272 371 G HA3 -0.225 3.735 3.960 0.000 0.000 0.272 371 G C -0.163 174.625 174.900 -0.186 0.000 1.076 371 G CA -0.304 44.668 45.100 -0.214 0.000 0.882 371 G HN 0.141 nan 8.290 nan 0.000 0.497 372 I N 0.565 121.043 120.570 -0.153 0.000 2.389 372 I HA 0.320 4.490 4.170 0.000 0.000 0.288 372 I C 0.164 176.364 176.117 0.139 0.000 0.999 372 I CA -1.248 60.003 61.300 -0.081 0.000 1.129 372 I CB 1.527 39.425 38.000 -0.169 0.000 1.288 372 I HN 0.202 nan 8.210 nan 0.000 0.444 373 D N 6.593 127.114 120.400 0.201 0.000 2.382 373 D HA 0.486 5.126 4.640 0.000 0.000 0.245 373 D C -0.719 175.807 176.300 0.376 0.000 1.120 373 D CA 0.569 54.699 54.000 0.217 0.000 0.890 373 D CB 0.622 41.482 40.800 0.099 0.000 1.201 373 D HN 0.312 nan 8.370 nan 0.000 0.433 374 F N 0.128 120.115 119.950 0.062 0.000 2.817 374 F HA 0.675 5.202 4.527 0.001 0.000 0.317 374 F C -1.726 174.092 175.800 0.031 0.000 1.168 374 F CA -1.282 56.762 58.000 0.072 0.000 0.911 374 F CB 1.056 40.125 39.000 0.115 0.000 1.337 374 F HN 0.138 nan 8.300 nan 0.000 0.464 375 K N 1.577 122.033 120.400 0.093 0.000 2.535 375 K HA 0.606 4.927 4.320 0.000 0.000 0.251 375 K C -1.909 174.826 176.600 0.225 0.000 0.942 375 K CA -0.486 55.794 56.287 -0.010 0.000 0.798 375 K CB 1.471 33.942 32.500 -0.049 0.000 1.267 375 K HN 0.726 nan 8.250 nan 0.000 0.434 376 I N 5.053 125.758 120.570 0.225 0.000 2.365 376 I HA 0.356 4.526 4.170 0.000 0.000 0.291 376 I C -0.123 176.057 176.117 0.105 0.000 1.004 376 I CA -0.785 60.641 61.300 0.211 0.000 1.311 376 I CB 1.099 39.236 38.000 0.228 0.000 1.401 376 I HN 0.488 nan 8.210 nan 0.000 0.491 377 V N 2.931 122.893 119.914 0.080 0.000 2.638 377 V HA 1.078 5.198 4.120 0.000 0.000 0.306 377 V C -0.240 175.874 176.094 0.034 0.000 1.052 377 V CA -0.206 62.121 62.300 0.045 0.000 0.885 377 V CB 1.384 33.227 31.823 0.033 0.000 0.999 377 V HN 0.968 nan 8.190 nan 0.000 0.424 378 G N 3.788 112.603 108.800 0.025 0.000 2.578 378 G HA2 0.706 4.666 3.960 0.000 0.000 0.302 378 G HA3 0.706 4.666 3.960 0.000 0.000 0.302 378 G C -1.715 173.191 174.900 0.010 0.000 1.243 378 G CA 0.153 45.262 45.100 0.016 0.000 0.843 378 G HN 1.329 nan 8.290 nan 0.000 0.486 385 G N 0.136 109.070 108.800 0.224 0.000 2.166 385 G HA2 -0.303 3.657 3.960 0.000 0.000 0.260 385 G HA3 -0.303 3.657 3.960 0.000 0.000 0.260 385 G C -0.377 174.535 174.900 0.020 0.000 0.986 385 G CA 0.570 45.725 45.100 0.091 0.000 0.683 385 G HN 0.815 nan 8.290 nan 0.000 0.527 386 D N -0.017 120.383 120.400 -0.000 0.000 2.362 386 D HA 0.564 5.205 4.640 0.000 0.000 0.242 386 D C 0.350 176.624 176.300 -0.043 0.000 1.132 386 D CA 0.771 54.760 54.000 -0.018 0.000 0.907 386 D CB 0.563 41.356 40.800 -0.012 0.000 1.195 386 D HN 0.021 nan 8.370 nan 0.000 0.429 387 T N 2.635 117.174 114.554 -0.025 0.000 2.890 387 T HA 0.392 4.742 4.350 0.000 0.000 0.295 387 T C -0.565 174.125 174.700 -0.017 0.000 0.993 387 T CA -0.609 61.475 62.100 -0.028 0.000 0.979 387 T CB 0.405 69.265 68.868 -0.014 0.000 0.967 387 T HN 0.186 nan 8.240 nan 0.000 0.441 388 L N 2.845 124.056 121.223 -0.021 0.000 2.325 388 L HA 0.609 4.950 4.340 0.000 0.000 0.278 388 L C -0.497 176.365 176.870 -0.014 0.000 1.023 388 L CA -1.066 53.774 54.840 -0.001 0.000 0.811 388 L CB 1.413 43.486 42.059 0.022 0.000 1.249 388 L HN 0.481 nan 8.230 nan 0.000 0.431 389 D N 2.024 122.428 120.400 0.005 0.000 2.344 389 D HA 0.332 4.972 4.640 0.000 0.000 0.239 389 D C -0.557 175.764 176.300 0.035 0.000 1.064 389 D CA -0.182 53.815 54.000 -0.004 0.000 0.829 389 D CB 2.417 43.219 40.800 0.003 0.000 1.129 389 D HN 0.005 nan 8.370 nan 0.000 0.506 390 V N 4.135 124.060 119.914 0.017 0.000 2.348 390 V HA 0.324 4.444 4.120 0.000 0.000 0.270 390 V C 0.219 176.391 176.094 0.129 0.000 1.037 390 V CA -0.436 61.935 62.300 0.119 0.000 0.872 390 V CB 0.587 32.475 31.823 0.109 0.000 1.002 390 V HN 0.404 nan 8.190 nan 0.000 0.464 391 M N 4.062 123.765 119.600 0.172 0.000 2.508 391 M HA 0.477 4.958 4.480 0.000 0.000 0.327 391 M C -0.400 176.016 176.300 0.193 0.000 1.160 391 M CA -0.407 54.978 55.300 0.141 0.000 0.980 391 M CB 1.634 34.279 32.600 0.075 0.000 1.693 391 M HN 0.676 nan 8.290 nan 0.000 0.452 392 H N 1.044 120.164 119.070 0.083 0.000 2.786 392 H HA 0.423 4.980 4.556 0.001 0.000 0.284 392 H C 0.547 175.893 175.328 0.030 0.000 1.104 392 H CA 0.952 57.040 56.048 0.066 0.000 1.339 392 H CB 0.601 30.399 29.762 0.060 0.000 1.427 392 H HN 0.938 nan 8.280 nan 0.000 0.497 393 G N 5.374 114.037 108.800 -0.228 0.000 2.596 393 G HA2 -0.433 3.527 3.960 0.000 0.000 0.304 393 G HA3 -0.433 3.527 3.960 0.000 0.000 0.304 393 G C 0.748 175.634 174.900 -0.024 0.000 1.189 393 G CA 0.914 45.934 45.100 -0.135 0.000 0.986 393 G HN 0.695 nan 8.290 nan 0.000 0.548 394 D N -0.003 120.405 120.400 0.012 0.000 2.339 394 D HA 0.415 5.055 4.640 0.000 0.000 0.217 394 D C 1.004 177.332 176.300 0.046 0.000 1.050 394 D CA 0.175 54.191 54.000 0.026 0.000 0.856 394 D CB 0.324 41.138 40.800 0.023 0.000 0.922 394 D HN 0.533 nan 8.370 nan 0.000 0.518 395 L N 1.486 122.755 121.223 0.076 0.000 2.290 395 L HA 0.271 4.612 4.340 0.000 0.000 0.284 395 L C -0.183 176.729 176.870 0.070 0.000 1.078 395 L CA -0.613 54.272 54.840 0.075 0.000 0.815 395 L CB 1.061 43.182 42.059 0.102 0.000 1.162 395 L HN 0.024 nan 8.230 nan 0.000 0.435 396 E N 3.799 124.014 120.200 0.026 0.000 2.217 396 E HA 0.059 4.409 4.350 0.000 0.000 0.279 396 E C 0.165 176.760 176.600 -0.009 0.000 1.068 396 E CA -0.452 55.952 56.400 0.007 0.000 0.882 396 E CB 0.813 30.500 29.700 -0.023 0.000 1.039 396 E HN 0.720 nan 8.360 nan 0.000 0.418 397 L N 3.351 124.588 121.223 0.024 0.000 2.202 397 L HA 0.157 4.497 4.340 0.000 0.000 0.205 397 L C 0.687 177.453 176.870 -0.174 0.000 1.083 397 L CA 0.897 55.769 54.840 0.053 0.000 0.790 397 L CB 0.037 42.230 42.059 0.224 0.000 0.942 397 L HN 0.472 nan 8.230 nan 0.000 0.452 398 S N -2.190 113.318 115.700 -0.321 0.000 2.543 398 S HA 0.407 4.878 4.470 0.000 0.000 0.274 398 S C -1.018 173.380 174.600 -0.337 0.000 1.149 398 S CA -0.572 57.269 58.200 -0.599 0.000 0.866 398 S CB 1.350 63.596 63.200 -1.590 0.000 1.111 398 S HN -0.066 nan 8.310 nan 0.000 0.457 399 S N 2.717 118.251 115.700 -0.277 0.000 2.520 399 S HA 0.742 5.212 4.470 0.000 0.000 0.324 399 S C -0.116 174.378 174.600 -0.176 0.000 1.069 399 S CA -0.128 57.976 58.200 -0.160 0.000 1.121 399 S CB 0.174 63.315 63.200 -0.098 0.000 0.971 399 S HN 1.104 nan 8.310 nan 0.000 0.463 400 A N 3.642 126.373 122.820 -0.149 0.000 2.294 400 A HA 0.874 5.194 4.320 0.000 0.000 0.330 400 A C -0.183 177.344 177.584 -0.095 0.000 1.133 400 A CA -0.682 51.274 52.037 -0.135 0.000 0.836 400 A CB 1.322 20.267 19.000 -0.093 0.000 1.190 400 A HN 1.409 nan 8.150 nan 0.000 0.492 401 V N 0.760 120.602 119.914 -0.120 0.000 2.925 401 V HA 0.735 4.855 4.120 0.000 0.000 0.311 401 V C -1.256 174.615 176.094 -0.371 0.000 1.104 401 V CA -0.535 61.651 62.300 -0.190 0.000 0.954 401 V CB 1.909 33.642 31.823 -0.150 0.000 1.022 401 V HN 0.759 nan 8.190 nan 0.000 0.427 402 V N 6.176 125.883 119.914 -0.344 0.000 2.328 402 V HA 0.738 4.858 4.120 0.000 0.000 0.278 402 V C 1.100 176.853 176.094 -0.569 0.000 1.021 402 V CA 0.493 62.560 62.300 -0.388 0.000 0.838 402 V CB 0.745 32.487 31.823 -0.134 0.000 0.999 402 V HN 1.225 nan 8.190 nan 0.000 0.447 403 G N 6.340 114.472 108.800 -1.113 0.000 2.535 403 G HA2 0.546 4.506 3.960 0.000 0.000 0.282 403 G HA3 0.546 4.506 3.960 0.000 0.000 0.282 403 G C -2.517 172.024 174.900 -0.598 0.000 1.350 403 G CA -1.102 43.363 45.100 -1.058 0.000 1.039 403 G HN 0.553 nan 8.290 nan 0.000 0.509 404 P HA 0.371 nan 4.420 nan 0.000 0.276 404 P C -0.493 176.819 177.300 0.019 0.000 1.252 404 P CA -0.088 62.952 63.100 -0.100 0.000 0.802 404 P CB 1.401 33.090 31.700 -0.018 0.000 1.035 405 I N -4.416 116.293 120.570 0.231 0.000 2.865 405 I HA 0.470 4.640 4.170 0.000 0.000 0.302 405 I C -2.259 173.982 176.117 0.206 0.000 1.140 405 I CA -3.184 58.239 61.300 0.206 0.000 1.021 405 I CB 1.894 40.050 38.000 0.260 0.000 1.233 405 I HN -0.014 nan 8.210 nan 0.000 0.427 406 P HA -0.189 nan 4.420 nan 0.000 0.217 406 P C 1.673 179.046 177.300 0.121 0.000 1.151 406 P CA 1.036 64.205 63.100 0.115 0.000 0.849 406 P CB 0.139 31.893 31.700 0.090 0.000 0.787 407 L N -0.051 121.272 121.223 0.167 0.000 2.127 407 L HA -0.189 4.151 4.340 0.000 0.000 0.211 407 L C 1.435 178.385 176.870 0.134 0.000 1.089 407 L CA 1.984 56.927 54.840 0.172 0.000 0.757 407 L CB -1.368 40.844 42.059 0.255 0.000 0.899 407 L HN -0.106 nan 8.230 nan 0.000 0.434 408 D N -0.407 120.097 120.400 0.173 0.000 2.170 408 D HA -0.297 4.343 4.640 0.000 0.000 0.193 408 D C 2.236 178.535 176.300 -0.001 0.000 1.004 408 D CA 1.615 55.665 54.000 0.083 0.000 0.860 408 D CB -0.257 40.687 40.800 0.240 0.000 0.931 408 D HN 0.404 nan 8.370 nan 0.000 0.448 409 R N 0.633 121.143 120.500 0.017 0.000 2.105 409 R HA -0.196 4.145 4.340 0.000 0.000 0.239 409 R C 1.897 178.130 176.300 -0.112 0.000 1.135 409 R CA 1.484 57.566 56.100 -0.029 0.000 0.967 409 R CB -0.067 30.225 30.300 -0.014 0.000 0.861 409 R HN -0.040 nan 8.270 nan 0.000 0.442 410 E N -0.555 119.544 120.200 -0.167 0.000 2.333 410 E HA -0.177 4.173 4.350 0.000 0.000 0.198 410 E C 0.383 176.584 176.600 -0.665 0.000 1.007 410 E CA 1.163 57.334 56.400 -0.383 0.000 0.845 410 E CB -0.122 29.329 29.700 -0.416 0.000 0.766 410 E HN 0.475 nan 8.360 nan 0.000 0.507 411 W N -0.959 120.118 121.300 -0.371 0.000 3.005 411 W HA 0.415 5.075 4.660 0.001 0.000 0.374 411 W C 1.123 177.488 176.519 -0.256 0.000 1.076 411 W CA 0.220 57.318 57.345 -0.413 0.000 1.794 411 W CB 0.560 29.528 29.460 -0.820 0.000 1.113 411 W HN 0.145 nan 8.180 nan 0.000 0.584 412 G N 1.164 109.926 108.800 -0.062 0.000 2.147 412 G HA2 -0.268 3.692 3.960 0.000 0.000 0.244 412 G HA3 -0.268 3.692 3.960 0.000 0.000 0.244 412 G C -0.188 174.717 174.900 0.008 0.000 1.005 412 G CA -0.307 44.775 45.100 -0.029 0.000 0.713 412 G HN 0.072 nan 8.290 nan 0.000 0.515 413 I N 1.655 122.237 120.570 0.020 0.000 2.359 413 I HA 0.368 4.538 4.170 0.000 0.000 0.294 413 I C 0.478 176.635 176.117 0.066 0.000 0.987 413 I CA -0.759 60.572 61.300 0.052 0.000 1.225 413 I CB 1.590 39.635 38.000 0.074 0.000 1.366 413 I HN 0.334 nan 8.210 nan 0.000 0.466 414 D N 4.714 125.156 120.400 0.070 0.000 2.539 414 D HA 0.097 4.738 4.640 0.000 0.000 0.232 414 D C 0.103 176.449 176.300 0.076 0.000 1.256 414 D CA -0.143 53.897 54.000 0.067 0.000 0.810 414 D CB 0.837 41.661 40.800 0.040 0.000 1.090 414 D HN 0.355 nan 8.370 nan 0.000 0.519 415 K N 1.355 121.819 120.400 0.106 0.000 2.185 415 K HA 0.481 4.801 4.320 0.000 0.000 0.240 415 K C -2.523 174.171 176.600 0.157 0.000 0.983 415 K CA -1.790 54.558 56.287 0.100 0.000 0.873 415 K CB 1.675 34.230 32.500 0.090 0.000 1.118 415 K HN -0.049 nan 8.250 nan 0.000 0.441 416 P HA 0.138 nan 4.420 nan 0.000 0.274 416 P C -0.978 176.437 177.300 0.192 0.000 1.246 416 P CA -0.201 62.905 63.100 0.010 0.000 0.795 416 P CB 0.519 32.148 31.700 -0.119 0.000 1.006 417 W N 1.609 122.887 121.300 -0.037 0.000 3.059 417 W HA 0.621 5.281 4.660 0.000 0.000 0.329 417 W C -2.078 174.448 176.519 0.012 0.000 1.246 417 W CA -1.164 56.181 57.345 -0.001 0.000 1.190 417 W CB 0.246 29.705 29.460 -0.001 0.000 1.423 417 W HN 0.323 nan 8.180 nan 0.000 0.571 418 I N 0.491 121.193 120.570 0.220 0.000 2.769 418 I HA 1.034 5.204 4.170 0.000 0.000 0.298 418 I C -0.262 176.044 176.117 0.316 0.000 1.128 418 I CA -1.057 60.270 61.300 0.045 0.000 1.031 418 I CB 2.233 40.295 38.000 0.104 0.000 1.235 418 I HN 0.729 nan 8.210 nan 0.000 0.423 419 G N 2.708 111.590 108.800 0.136 0.000 2.646 419 G HA2 0.843 4.803 3.960 0.000 0.000 0.291 419 G HA3 0.843 4.803 3.960 0.000 0.000 0.291 419 G C -2.109 172.605 174.900 -0.311 0.000 1.445 419 G CA -0.421 44.674 45.100 -0.009 0.000 0.814 419 G HN 1.159 nan 8.290 nan 0.000 0.495 420 A N -1.048 121.306 122.820 -0.777 0.000 2.589 420 A HA 0.927 5.247 4.320 0.000 0.000 0.296 420 A C -0.304 176.963 177.584 -0.529 0.000 1.062 420 A CA -0.015 51.662 52.037 -0.600 0.000 0.686 420 A CB 1.798 20.523 19.000 -0.458 0.000 1.282 420 A HN 2.083 nan 8.150 nan 0.000 0.404 421 G N 0.200 108.782 108.800 -0.364 0.000 2.544 421 G HA2 0.656 4.617 3.960 0.000 0.000 0.313 421 G HA3 0.656 4.617 3.960 0.000 0.000 0.313 421 G C -1.389 173.365 174.900 -0.243 0.000 1.316 421 G CA -0.359 44.626 45.100 -0.193 0.000 0.944 421 G HN 0.398 nan 8.290 nan 0.000 0.489 422 F N 0.945 120.890 119.950 -0.007 0.000 2.520 422 F HA 0.592 5.119 4.527 -0.000 0.000 0.322 422 F C 0.804 176.652 175.800 0.080 0.000 1.103 422 F CA -0.780 57.256 58.000 0.061 0.000 0.926 422 F CB 2.676 41.770 39.000 0.157 0.000 1.154 422 F HN 0.599 nan 8.300 nan 0.000 0.453 423 G N 2.957 111.892 108.800 0.226 0.000 2.333 423 G HA2 0.397 4.357 3.960 0.000 0.000 0.290 423 G HA3 0.397 4.357 3.960 0.000 0.000 0.290 423 G C 0.506 175.519 174.900 0.188 0.000 1.150 423 G CA -0.329 44.886 45.100 0.191 0.000 0.895 423 G HN 0.635 nan 8.290 nan 0.000 0.444 424 L N 2.171 123.504 121.223 0.184 0.000 2.083 424 L HA -0.034 4.307 4.340 0.000 0.000 0.209 424 L C 2.679 179.616 176.870 0.110 0.000 1.083 424 L CA 1.539 56.465 54.840 0.142 0.000 0.752 424 L CB -0.350 41.787 42.059 0.131 0.000 0.899 424 L HN 0.553 nan 8.230 nan 0.000 0.433 425 E N -0.800 119.469 120.200 0.116 0.000 2.110 425 E HA -0.160 4.190 4.350 0.000 0.000 0.193 425 E C 2.343 178.989 176.600 0.077 0.000 0.988 425 E CA 0.898 57.362 56.400 0.106 0.000 0.804 425 E CB -0.142 29.617 29.700 0.097 0.000 0.745 425 E HN 0.315 nan 8.360 nan 0.000 0.458 426 R N 0.060 120.586 120.500 0.043 0.000 2.075 426 R HA -0.053 4.288 4.340 0.000 0.000 0.232 426 R C 2.387 178.677 176.300 -0.017 0.000 1.126 426 R CA 1.039 57.142 56.100 0.004 0.000 0.963 426 R CB -0.452 29.842 30.300 -0.011 0.000 0.858 426 R HN 0.201 nan 8.270 nan 0.000 0.435 427 L N 0.707 121.933 121.223 0.005 0.000 2.012 427 L HA -0.228 4.112 4.340 0.000 0.000 0.210 427 L C 2.464 179.259 176.870 -0.127 0.000 1.073 427 L CA 1.350 56.148 54.840 -0.070 0.000 0.748 427 L CB -0.520 41.504 42.059 -0.058 0.000 0.891 427 L HN 0.216 nan 8.230 nan 0.000 0.431 428 L N -0.187 121.013 121.223 -0.037 0.000 2.046 428 L HA -0.253 4.087 4.340 0.000 0.000 0.208 428 L C 2.762 179.586 176.870 -0.077 0.000 1.077 428 L CA 1.409 56.252 54.840 0.006 0.000 0.747 428 L CB -0.535 41.639 42.059 0.192 0.000 0.896 428 L HN 0.293 nan 8.230 nan 0.000 0.432 429 K N 0.178 120.592 120.400 0.023 0.000 2.032 429 K HA -0.188 4.132 4.320 0.000 0.000 0.209 429 K C 1.999 178.491 176.600 -0.180 0.000 1.048 429 K CA 1.800 58.104 56.287 0.029 0.000 0.927 429 K CB -0.063 32.490 32.500 0.088 0.000 0.712 429 K HN 0.079 nan 8.250 nan 0.000 0.441 430 V N 1.503 121.278 119.914 -0.231 0.000 2.307 430 V HA -0.218 3.902 4.120 0.000 0.000 0.245 430 V C 2.406 178.267 176.094 -0.389 0.000 1.045 430 V CA 2.005 64.083 62.300 -0.370 0.000 1.024 430 V CB -0.494 30.983 31.823 -0.576 0.000 0.651 430 V HN 0.357 nan 8.190 nan 0.000 0.449 431 K N -0.090 120.053 120.400 -0.428 0.000 2.063 431 K HA -0.182 4.138 4.320 0.000 0.000 0.208 431 K C 1.900 178.064 176.600 -0.726 0.000 1.048 431 K CA 1.749 57.696 56.287 -0.566 0.000 0.928 431 K CB -0.379 31.722 32.500 -0.665 0.000 0.713 431 K HN 0.597 nan 8.250 nan 0.000 0.442 432 H N -0.640 118.072 119.070 -0.597 0.000 2.529 432 H HA 0.085 4.641 4.556 0.000 0.000 0.277 432 H C -0.193 174.769 175.328 -0.609 0.000 1.004 432 H CA 0.637 56.244 56.048 -0.735 0.000 1.167 432 H CB 0.211 29.201 29.762 -1.285 0.000 1.445 432 H HN 0.290 nan 8.280 nan 0.000 0.554 433 D N 0.310 120.501 120.400 -0.349 0.000 2.723 433 D HA -0.214 4.426 4.640 0.000 0.000 0.236 433 D C -0.859 175.437 176.300 -0.007 0.000 1.138 433 D CA 0.183 54.097 54.000 -0.143 0.000 0.676 433 D CB -1.761 38.994 40.800 -0.075 0.000 1.069 433 D HN 0.042 nan 8.370 nan 0.000 0.430 434 F N 0.378 120.338 119.950 0.017 0.000 2.443 434 F HA 0.241 4.768 4.527 -0.000 0.000 0.353 434 F C 2.014 177.801 175.800 -0.022 0.000 1.101 434 F CA -0.445 57.549 58.000 -0.009 0.000 1.226 434 F CB 0.885 39.865 39.000 -0.034 0.000 1.140 434 F HN -0.062 nan 8.300 nan 0.000 0.557 435 K N 1.451 121.956 120.400 0.176 0.000 2.103 435 K HA -0.117 4.203 4.320 0.000 0.000 0.204 435 K C 0.097 176.733 176.600 0.060 0.000 1.052 435 K CA 0.883 57.224 56.287 0.090 0.000 0.945 435 K CB 0.067 32.604 32.500 0.063 0.000 0.722 435 K HN 0.672 nan 8.250 nan 0.000 0.443 436 N N 0.090 118.804 118.700 0.024 0.000 2.314 436 N HA 0.116 4.856 4.740 0.000 0.000 0.294 436 N C 0.248 175.737 175.510 -0.035 0.000 1.029 436 N CA -0.334 52.708 53.050 -0.013 0.000 0.845 436 N CB 1.319 39.777 38.487 -0.048 0.000 1.321 436 N HN 0.048 nan 8.380 nan 0.000 0.481 437 I N 2.677 123.247 120.570 -0.001 0.000 2.567 437 I HA -0.185 3.985 4.170 0.000 0.000 0.257 437 I C 1.333 177.423 176.117 -0.045 0.000 1.184 437 I CA 1.194 62.501 61.300 0.011 0.000 1.451 437 I CB 0.119 38.120 38.000 0.003 0.000 1.089 437 I HN 0.621 nan 8.210 nan 0.000 0.441 438 K N 0.304 120.654 120.400 -0.083 0.000 2.360 438 K HA -0.127 4.193 4.320 0.000 0.000 0.201 438 K C 1.869 178.316 176.600 -0.256 0.000 1.046 438 K CA 0.696 56.929 56.287 -0.089 0.000 0.945 438 K CB -0.090 32.398 32.500 -0.019 0.000 0.750 438 K HN 0.390 nan 8.250 nan 0.000 0.464 439 R N -0.194 119.979 120.500 -0.545 0.000 2.280 439 R HA -0.001 4.339 4.340 0.000 0.000 0.207 439 R C 1.647 177.580 176.300 -0.612 0.000 1.043 439 R CA 0.832 56.340 56.100 -0.987 0.000 1.006 439 R CB 0.139 29.547 30.300 -1.487 0.000 0.885 439 R HN 0.124 nan 8.270 nan 0.000 0.467 440 A N 0.432 123.124 122.820 -0.213 0.000 2.288 440 A HA 0.387 4.708 4.320 0.000 0.000 0.216 440 A C 0.897 178.511 177.584 0.049 0.000 1.199 440 A CA 0.014 52.090 52.037 0.066 0.000 0.891 440 A CB 0.365 19.521 19.000 0.261 0.000 0.923 440 A HN 0.220 nan 8.150 nan 0.000 0.500 441 A N 0.331 123.159 122.820 0.013 0.000 2.313 441 A HA 0.546 4.867 4.320 0.000 0.000 0.261 441 A C 0.336 177.943 177.584 0.038 0.000 1.090 441 A CA -0.561 51.501 52.037 0.041 0.000 0.807 441 A CB 0.088 19.118 19.000 0.050 0.000 1.055 441 A HN 0.484 nan 8.150 nan 0.000 0.492 442 R N 0.373 120.897 120.500 0.041 0.000 2.522 442 R HA 0.345 4.685 4.340 0.000 0.000 0.284 442 R C 0.077 176.408 176.300 0.051 0.000 1.032 442 R CA 0.856 56.980 56.100 0.040 0.000 1.049 442 R CB 0.323 30.646 30.300 0.038 0.000 0.956 442 R HN 0.777 nan 8.270 nan 0.000 0.422 443 S N 0.227 115.960 115.700 0.054 0.000 2.615 443 S HA 0.403 4.873 4.470 0.000 0.000 0.268 443 S C 0.162 174.791 174.600 0.049 0.000 1.146 443 S CA -0.278 57.959 58.200 0.062 0.000 0.818 443 S CB 1.421 64.683 63.200 0.103 0.000 1.111 443 S HN 0.616 nan 8.310 nan 0.000 0.465 444 G N 0.567 109.383 108.800 0.027 0.000 3.044 444 G HA2 0.212 4.172 3.960 0.000 0.000 0.223 444 G HA3 0.212 4.172 3.960 0.000 0.000 0.223 444 G C 0.828 175.701 174.900 -0.045 0.000 1.123 444 G CA 0.519 45.620 45.100 0.003 0.000 0.765 444 G HN 0.645 nan 8.290 nan 0.000 0.546 445 S N -0.543 115.114 115.700 -0.071 0.000 2.503 445 S HA 0.319 4.790 4.470 0.000 0.000 0.217 445 S C -0.260 174.001 174.600 -0.565 0.000 0.999 445 S CA 0.165 58.203 58.200 -0.269 0.000 0.914 445 S CB 0.122 63.178 63.200 -0.240 0.000 0.782 445 S HN 0.361 nan 8.310 nan 0.000 0.520 446 Y N -0.625 119.649 120.300 -0.044 0.000 2.534 446 Y HA 0.509 5.059 4.550 0.001 0.000 0.345 446 Y C -1.102 174.764 175.900 -0.057 0.000 1.031 446 Y CA -1.351 56.702 58.100 -0.079 0.000 1.022 446 Y CB 1.349 39.707 38.460 -0.171 0.000 1.292 446 Y HN 0.050 nan 8.280 nan 0.000 0.459 447 Y N 3.393 123.686 120.300 -0.012 0.000 2.332 447 Y HA 0.365 4.915 4.550 0.001 0.000 0.326 447 Y C -0.282 175.506 175.900 -0.187 0.000 0.978 447 Y CA -1.396 56.651 58.100 -0.089 0.000 1.205 447 Y CB 0.744 39.145 38.460 -0.099 0.000 1.131 447 Y HN 0.765 nan 8.280 nan 0.000 0.462 448 N N 4.226 122.418 118.700 -0.848 0.000 2.714 448 N HA -0.205 4.535 4.740 0.000 0.000 0.252 448 N C 0.952 176.159 175.510 -0.504 0.000 1.014 448 N CA 1.724 54.135 53.050 -1.065 0.000 0.735 448 N CB -1.212 36.406 38.487 -1.447 0.000 0.924 448 N HN 1.305 nan 8.380 nan 0.000 0.540 449 G N -1.722 106.886 108.800 -0.320 0.000 2.184 449 G HA2 -0.329 3.632 3.960 0.000 0.000 0.264 449 G HA3 -0.329 3.632 3.960 0.000 0.000 0.264 449 G C 0.141 174.993 174.900 -0.080 0.000 0.975 449 G CA 0.490 45.340 45.100 -0.418 0.000 0.642 449 G HN 0.542 nan 8.290 nan 0.000 0.536 450 I N 1.535 122.129 120.570 0.040 0.000 2.336 450 I HA 0.422 4.592 4.170 0.000 0.000 0.292 450 I C 0.983 177.179 176.117 0.132 0.000 0.991 450 I CA -0.612 60.754 61.300 0.110 0.000 1.227 450 I CB 1.800 39.844 38.000 0.072 0.000 1.366 450 I HN 0.127 nan 8.210 nan 0.000 0.466 451 S N 3.236 118.987 115.700 0.085 0.000 2.552 451 S HA 0.007 4.477 4.470 0.000 0.000 0.289 451 S C 1.197 175.707 174.600 -0.151 0.000 1.304 451 S CA -0.067 58.017 58.200 -0.193 0.000 1.063 451 S CB 0.372 63.483 63.200 -0.149 0.000 0.848 451 S HN 0.798 nan 8.310 nan 0.000 0.499 452 T N 1.500 115.922 114.554 -0.220 0.000 3.122 452 T HA 0.235 4.585 4.350 0.000 0.000 0.250 452 T C 0.123 174.744 174.700 -0.133 0.000 1.067 452 T CA -0.229 61.790 62.100 -0.135 0.000 0.966 452 T CB -0.700 68.102 68.868 -0.110 0.000 1.002 452 T HN 0.628 nan 8.240 nan 0.000 0.542 453 N N 1.656 120.264 118.700 -0.153 0.000 3.234 453 N HA 0.470 5.211 4.740 0.000 0.000 0.272 453 N C -0.638 174.825 175.510 -0.078 0.000 1.254 453 N CA -0.355 52.629 53.050 -0.111 0.000 1.087 453 N CB 0.536 38.951 38.487 -0.121 0.000 1.356 453 N HN 0.336 nan 8.380 nan 0.000 0.511 454 L N 0.000 121.182 121.223 -0.069 0.000 2.949 454 L HA 0.000 4.340 4.340 0.000 0.000 0.249 454 L CA 0.000 54.807 54.840 -0.054 0.000 0.813 454 L CB 0.000 42.026 42.059 -0.056 0.000 0.961 454 L HN 0.000 nan 8.230 nan 0.000 0.502